/* This file was compiled by Laura Lynn Walsh, Beckman Institute, University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801-2325 (217) 244-6764 lwalsh@nemo.life.uiuc.edu Suggested citations for use of this file are: L. L. Walsh, "Annotated PDB File Listing", Protein Science 1:5, Diskette Appendix (1992). L. L. Walsh, "Annotated PDB File Listing", personal communication, (1993). This work was done while the author was working in the laboratory of Dr. Antony R. Crofts at the University of Illinois. Support from NSF-DIR90-19063 for LLW is gratefully acknowledged. Date begun: November, 1990 Latest revision: March, 1993 (includes Jan, 1993 update) This file is an annotation of all of the Brookhaven Protein Data Bank files with actual coordinates. (The files beginning with pdb0 have been omitted until full coordinates are available.) The information has been taken from the Brookhaven Protein Data Bank and from original papers by authors listed in those files. Responsibility for the accuracy of the information is LLW's, who would welcome reports of errors and suggestions to extend the usefulness of the information. This information is provided for your use and no warranty about the correctness of the information is made. */ /* References: F. C. Bernstein, T. F. Koetzle, G. J. B., Williams, E. F. Meyer, Jr., M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, & M. Tasumi, "The Protein Data Bank: A Computer-based Archival File for Macromolecular Structures:, J. Mol. Biol. 112, 535-542 (1977). Macromolecular Structures 1991, Wayne A. Hendrickson & Kurt Wuthrich, eds. and Macromolecular Structures 1992, Wayne A. Hendrickson & Kurt Wuthrich, eds., Current Biology Limited, London, 1991, 1992. S. F. Altschul, W. Gish, W. Miller, E. W. Myers, & D. J. Lipman, "Basic Local Alignment Search Tool", J. Mol. Biol. 215, 403-410 (1990). S. Pascarella & P. Argos, "A Data Bank Merging Related Protein Structures and Sequences", Protein Engineering 5:2, 121-137 (1992). */ /* Description of Entries: The header line begins with the common name for the molecule(s) contained in the file. Commonly accepted names are used if possible, but in several cases, especially the immunoglobulin files, more descriptive names were used. The molecule name is followed by the source of the original sequence. In several cases, a protein is expressed in another organism, such as E. coli, but this is not generally noted. Under the protein name is one or more line(s) indicating the protein's se- quential and structural homologies to other files in the data bank. Infor- mation for sequence homologies was obtained by using the BLAST program blastp (Altschul et al.). Information for structural homologies was obtained from the Pascarella and Argos data files. The unique sequences in the PDB were all BLASTed against each other. Sequences with 50% identity were grouped together and one sequence was chosen as the group "name". Groups with lesser, but still signigicant homologies (a BLAST Poisson score of less than 1.0e-05, a cutoff chosen by inspection) are listed in brackets after the main group name. An entry of *** means that the peptide was too short to produce meaningful results. Following the sequence homology information is the structural homology group as listed in the database produced by Pascarella and Argos. This information is contained between braces ("{" and "}"). Separate domains of the proteins were classified separately and the residues to which the classification pertains are listed before the structure group name. If the protein was not included in the Pascarella and Argos paper, this information is omitted. The next line occasionally begins with DUP, which indicates that a listing can also be found under name of the other protein or nucleic acid whose coordinates are contained in the file. For example, the Eglin C and subtilisin complex is listed under both headers. The Eglin C listing is marked DUP. The file names from the Brookhaven Protein Data Bank have been abbreviated; only the XXXX part of the pdbXXXX.ent names is used. The columns following the PDB file name indicate the resolution for the x-ray data. If the data entry is derived from NMR data, "NMR" is in this field, since resolution is not applicable in this case. "---" indicates a model structure. A "CA" following the resolution information indicates that the entry contains coordinate information only for the alpha carbons. The body of the entry indicates how many chains are in the "complete" molecule, how many chains are included in the file, and the number of amino acids (or other repeating unit in the case of non-proteins) in each chain [in brackets]. In some cases, I am not able to tell if the protein is multimeric or not (either the literature doesn't mention it or I haven't yet gotten the applicable literature reference). For these files the chain multiplicity is marked "?", e.g., "dimer?" "UNK" in the body of the entry indicates that all or part of the amino acid sequence is unknown. I have listed any co-factors, ions, or other HETATMS present in the data file and included any other information that might help to distinguish that specific entry from another similar entry. I have included any information I had that could help in interpreting the data in the entry. For many of the molecules, I have attempted to make the "complete" protein, i.e., if the molecule is a tetramer and only 2 chains are given, I attempted to make the complete tetramer. When this process was difficult or did not yield a structure which was similar to that shown in the literature or when the literature did not depict the complete molecule, I have tried to include a note to that effect. */ 3-Alpha-20-Beta-Hydroxysteroid Dehydrogenase (Streptomyces hydrogenans) (1hsd.A: 1hsd.A) 1hsd 2.6 CA tetramer (a4) - 4 chains given [255]; holo 434 Cro Repressor Protein (Phage 434) (2cro: 2cro [1r69]) {repressor} 2cro 2.35 monomer in solution - 1 chain given [71]; dimer in crystal, but dimerizes differently when bound to DNA; unusual space group; 17 waters 3cro 2.5 dimer + dsDNA (a2 + d2) - 4 chains given [71 + 20]; 25 waters 434 Repressor Protein - N Terminal Domain (Phage 434) (1r69: 1r69 [2cro]) {repressor} 1pra NMR monomer in solution - 20 models given [69]; multiple models confuse some display programs; pre-release file 1r69 2.0 monomer in solution - 1 chain given [69]; 34 waters 2or1 2.5 dimer + dsDNA (a2 + d2) - 4 chains given [69 + 20]; 44 waters Acetylcholinesterase (Torpedo californica) (1ace: 1ace) 1ace 2.8 dimer - 1 chain given [537]; 1 acetylcholine and 71 waters Acid Proteinase Penicillopepsin (Penicillium janthinellum) (3app: 4ape [3psg] [1rne] [2apr] [1mpp]) {1-174, 175-323: ac_prot} 1apt 1.8 monomer [323]; isovaleryl-val-val-lysta o et (sic); waters; pre-release file 1apu 1.8 monomer [323]; isovaleryl-val-val-sta o et (sic); waters; pre-release file 1apv 1.8 monomer [323]; isovaleryl-val-val-difluorostatone; waters; pre-release file 1apw 1.8 monomer [323]; isovaleryl-val-val-difluorostatine; waters; pre-release file 3app 1.8 monomer [323]; supersedes 2app; 318 waters 1ppl 1.7 monomer [323]; phosphonate inhibitor; pre-release file 1ppm 1.7 monomer [323]; phosphonate inhibitor; pre-release file Acid Proteinase Rhizopuspepsin (Rhizopus chinensis) (2apr: 2apr [3psg] [1rne] [4ape] [1mpp]) {1-178, 179-325: ac_prot} 2apr 1.8 monomer [325]; supersedes 1apr; 1 Ca++; 373 waters 3apr 1.8 monomer + inhibitor [325 + 8]; inhibitor has reduced bond; 344 waters 4apr 2.5 monomer + pepstatin-like renin inhibitor [325 + 9]; 312 waters 5apr 2.1 monomer + pepstatin-like renin inhibitor [325 + 9]; 1 Ca++ and 286 waters 6apr 2.5 monomer + pepstatin [325 + 6]; 222 waters Aconitase (Sus scrofa) (6acn: 6acn) {acn} 5acn 2.1 monomer [754]; inactive 3Fe-4S form; 1 sulfate, 1 tricarballylic acid, and 407 waters 6acn 2.5 monomer [754]; active 4Fe-4S form; 1 sulfate, 1 tricarballylic acid, and 407 waters 7acn 2.0 monomer [754]; active 4Fe-4S form; 1 sulfate, 1 isocitrate, and waters; pre-release file 8acn 2.0 monomer [754]; active 4Fe-4S form; 5 residues differ from 6acn; 1 nitroisocitrate and waters; pre-release file Actin (Oryctolagus cuniculus) (1atn.A: 1atn.A) DUP1atn 2.8 monomer + deoxyribonuclease I - 2 chains given [373 + 260]; 1:1 indefinitely large multimer; methylated A:H73; 2 NAGs, 1 alpha- D-mannose, 1 ATP, 4 divalent metals, probably Ca++ Actinidin (Actinidia chinensis) (2act: 2act [9pap]) {pap} 2act 1.7 monomer [220]; supersedes 1act; 2 O's bound to SG of C25, 1 ammonium ion, and 272 waters Actinoxanthin (Actinomyces globisporus, number 1131) (1acx: 1acx [2mcm]) {acx} 1acx 2.0 monomer [108] Acylphosphatase (Equus caballus) (1aps: 1aps) 1aps NMR monomer - 5 models given [98]; multiple models confuse some display programs Adenosine Deaminase (Mus musculus) (1ada: 1ada) 1ada 2.4 CA monomer [352]; 1 6-hydroxy-1,6-dihydro purine nucleoside and 1 Zn Adenylate Kinase Isoenzyme 3 (Bos taurus) (1ak3.A: 1ak3.A [1ake.A] [3adk]) 1ak3 1.9 monomer - 2 chains given [225]; 2 AMPs and 2 sulfates Adenylate Kinase (Escherichia coli) (1ake.A: 1ake.A [1ak3.A] [3adk]) 1ake 1.9 monomer - 2 chains given [214]; 1 P1,P5 bis-adenosine 5' penta- phosphate and waters; pre-release file Adenylate Kinase (Sus scrofa) (3adk: 3adk [1ake.A] [1ak3.A]) {nbd} 3adk 2.1 monomer [195]; supersedes 2adk; 2 sulfates Adipocyte Lipid-Binding Protein (Mus musculus) (1alb: 2hmb [1ifb]) 1alb 2.5 monomer? [131]; 69 waters; pre-release file Agarose (Rhodophycae) 1aga 3.0 sugar polymer; NOT PROTEIN; 2 chains [6 + 6]; 3,6-anhydro- L-galactose and D-galactose Alamethicin (Trichoderma viride) (1amt.A: 1amt.A) 1amt 1.5 multimer (an, where n depends on concentration) - 3 chains given [21]; chains include 24 AIBs & 3 PHLs; 2 acetonitriles and 13 methanols; forms voltage-gated ion channels in lipid bilayer; membrane protein Alcohol Dehydrogenase (Equus caballus) (8adh: 8adh [1sdg]) {nbd} 5adh 2.9 dimer (a2) - 1 chain given [374]; apo; 1 ADP-ribose, 2 Zn++s, 1 2-methyl-2,4-pentanediol and 295 waters 6adh 2.9 dimer (a2) - 2 chains given [374]; holo; 2 NADs, 2 dimethyl sulfoxides, and 2 Zn++s 7adh 3.2 dimer (a2) - 2 chains given [374]; isonicotinamidylated; 2 Zn++s 8adh 2.4 dimer (a2) - 1 chain given [374]; apo; supersedes 4adh; 2 Zn++s and 168 waters Alcohol Dehydrogenase (Homo sapiens) (2hud.A: 8adh [1sdg]) 2hud 3.0 dimer (a2) - 2 chains given [374]; beta-1, beta-1 isoenzyme; Zns, NADs, phosphates, and waters; pre-release file Aldolase A (Homo sapiens) (1ald: 1ald) 1ald 2.0 tetramer - 1 chain given [363]; Insight-derived coordinates for substrates, glyceraldehyde-3-phosphate, and dihydroxyacetone phosphate, are included in a remark. Alpha-1 (synthetic) (1al1: 1dpi[80-91]) 1al1 2.7 tetramer or hexamer - 1 chain given [13]; designed amphiphilic peptide; 1 sulfate Acid Alpha Amylase (Aspergillus niger) (2aaa: 2aaa) 2aaa 2.1 monomer [484]; 2 Ca++s and 350 waters; pre-release file Taka Alpha Amylase (Aspergillus oryzae) (2taa: 2aaa) {barrel} 2taa 3.0 monomer [478]; supersedes 1taa; 1 Ca++ 6taa 2.1 monomer [478]; 2 Ca++ and waters; pre-release file Alpha-Amylase Inhibitor HOE-467A (Tendamistat) (Streptomyces tendae, 4158) (1hoe: 1hoe) {hoe} 2ait NMR monomer - 9 models given [74]; with Hs and H pseudoatoms; some display programs have difficulty with this file 3ait NMR monomer [74]; energy minimized model using AMBER 4ait NMR monomer [74]; energy minimized model using FANTOM 1hoe 2.0 monomer [74]; 23 waters Alpha-Dendrotoxin (Dendroaspis angusticeps) (1dtx: 1dtx [4pti] [1aap.A]) 1dtx 2.2 monomer [59]; 5 sulfates and 59 waters Alpha-Lytic Protease (Lysobacter enzymogenes) (2alp: 2alp [2sga]) {s_prot} 2alp 1.7 monomer [198]; supersedes 1alp; gaps in numbering; 2 sulfates and 156 waters 1lpr 2.12 monomer + peptide [a + i] - 2 chains given [198 + 4]; M192A mutant; 1 methoxysuccinyl-AAPA boronic acid, 1 sulfate, and 177 waters 2lpr 2.25 monomer + peptide [a + i] - 2 chains given [198 + 4]; M192A mutant; 1 methoxysuccinyl-AAPV boronic acid, 1 sulfate, and 180 waters 3lpr 2.15 monomer + peptide [a + i] - 2 chains given [198 + 4]; M192A mutant; 1 methoxysuccinyl-AAP-norleucine boronic acid, 1 sulfate, and 181 waters 4lpr 2.10 monomer + peptide [a + i] - 2 chains given [198 + 4]; M192A mutant; 1 methoxysuccinyl-AAPL boronic acid, 1 sulfate, and 175 waters 5lpr 2.13 monomer + peptide [a + i] - 2 chains given [198 + 4]; M213A mutant; 1 methoxysuccinyl-AAPA boronic acid, 1 sulfate, and 147 waters 6lpr 2.10 monomer + peptide [a + i] - 2 chains given [198 + 4]; M213A mutant; 1 methoxysuccinyl-AAP-norleucine boronic acid, 1 sulfate, and 174 waters 7lpr 2.05 monomer + peptide [a + i] - 2 chains given [198 + 4]; M213A mutant; 1 methoxysuccinyl-AAPL boronic acid, 1 sulfate, and 149 waters 8lpr 2.25 monomer + peptide [a + i] - 2 chains given [198 + 4]; M213A mutant; 1 methoxysuccinyl-AAPF boronic acid, 1 sulfate, and 147 waters 9lpr 2.20 monomer + peptide [a + i] - 2 chains given [198 + 4]; 1 methoxysuccinyl-AAPL boronic acid, 1 sulfate, and 184 waters 1p01 2.0 monomer [198]; 1 valine boronic acid, 1 tert-butyloxycarbonyl anion, 1 sulfate, and 141 waters 1p02 2.0 monomer [198]; 1 alanine boronic acid, 1 sulfate, and 141 waters 1p03 2.15 monomer [198]; 1 valine boronic acid, 1 sulfate, and 141 waters 1p04 2.55 monomer [198]; 1 isoleucine boronic acid, 1 sulfate, and 142 waters 1p05 2.10 monomer [198]; 1 norleucine boronic acid, 1 sulfate, and 146 waters 1p06 2.34 monomer [198]; 1 phenylalanine boronic acid, 1 sulfate, and 163 waters 2p07 2.00 monomer [198]; M192A mutant; supersedes 1p07; 2 sulfates and 166 waters 1p08 2.25 monomer [198]; M192A mutant; 1 phenylalanine boronic acid, 1 sulfate, and 142 waters 1p09 2.20 monomer [198]; M213A mutant; 2 sulfates and 169 waters 1p10 2.25 monomer [198]; M213A mutant; 1 valine boronic acid, 1 sulfate, and 148 waters 1p11 1.93 monomer [198]; 1 N-[(2S)-2-(phenoxy(1-R-(N-t-butyl-oxycarbonyl- L-alanyl-L-prolyl)-1-amino-2-methylpropyl)phosphinyloxy)-propan- oyl]-L-alanine methyl ester, 1 truncated inhibitor chain, 1 lactic acid, 1 sulfate, and 190 waters 1p12 1.93 monomer [198]; 1 N-[(2S)-2-(phenoxy(1-R-(N-t-butyl-oxycarbonyl- L-alanyl-L-prolyl)-1-amino-2-methylpropyl)phosphinyloxy)-propan- oyl]-L-alanine methyl ester, 1 lactic acid, 1 sulfate, and 183 waters Alpha-1 Proteinase Inhibitor (Homo sapiens) *Cleavage of original monomer yields 3 chains - 3rd "chain" is 1 Cys residue. ({7api.A 7api.B}: {7api.A 7api.B} [1ova.A]) 7api 3.0 monomer* - 3 chains given [347, 36, + 1]; modified; structural change; tetragonal form 1; supersedes 5api; 7 NAGs, 3 alpha- D-mannoses, and 141 waters 8api 3.1 monomer* - 3 chains given [347, 36, + 1]; modified; structural change; hexagonal form; supersedes 6api; 7 NAGs, 3 alpha- D-mannoses, and 159 waters 9api 3.0 monomer* - 3 chains given [347, 36, + 1]; modified; structural change; tetragonal form 2; 7 NAGs and 3 alpha-D-mannoses Alzheimer's Beta-Amyloid Precursor Protein (Homo sapiens) (1aap.A: 1aap.A [4pti] [1dtx]) 1aap 1.5 monomer - 2 chains given [58]; protease inhibitor domain; 105 waters Amicyanin (Paracoccus denitrificans) (1aaj: 1aaj) 1aaj 1.8 dimer? - 1 chain given [105]; waters; pre-release file 1aan 2.0 dimer? - 1 chain given [105]; 1 Cu and 88 waters; pre-release file DUP1mda 2.5 dimer? + electron-transfer partner protein (c2 + a2b2) - 6 chains given [103 + 268 + 121]; TRQs and Cus; pre-release file Annexin V (Homo sapiens) (1avh.A: 1avh.A) 1avh 2.3 dimer? - 2 chains given [320]; hexagonal; 5 Cas, 4 sulfates, and waters; pre-release file 1avr 2.3 dimer? - 1 chain given [320]; rhombohedral; 5 Cas, 2 sulfates, and waters; pre-release file Antennapedia Homeodomain (Drosophila melanogaster) (2hoa: 2hoa) 1hom NMR monomer - 19 models given [68]; multiple models confuse some display programs; pre-release file 2hoa NMR monomer [68]; energy-minimized average; pre-release file Antifreeze Polypeptide (Pseudopleuronectes americanus) (1atf: 1atf) 1atf --- monomer [37]; non-experimental model Anti-Dinitrophenyl-Spin-Label Antibody, Fab Fragment (Mus musculus) (1baf.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1baf.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1baf 2.9 dimer (LH) - 2 chains given [214 + 217]; dinitrophenyl-spin- label antigen; pre-release file Anti-HIV I-GP41 Antibody, Fab Fragment (Homo sapiens) (1dfb.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1dfb.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1dfb 2.7 dimer (LH) - 2 chains given [211 + 229]; pre-release file Anti-HRV2 Antibody, Fab Fragment (Mus musculus) (1bbd.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1bbd.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1bbd 2.8 dimer (LH) - 2 chains given [220 + 218]; 1 sulfate and 5 waters; pre-release file Anti-Phenylarsonate Antibody 36-71, Fab Fragment (Mus musculus) (6fab.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (6fab.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 6fab 1.9 dimer (LH) - 2 chains given [214 + 209]; 70 waters Antigen-Binding Fragment, Monoclonal Antibody YsT9.1 (Mus Musculus) (1mam.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1mam.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1mam 2.5 dimer (LH) - 2 chains given [214 + 217]; pre-release file Apolipoprotein D (Homo sapiens) (2apd: 2apd [1bbp.A] [1rbp]) 2apd --- 1 chain given [169]; non-experimental model; supersedes 1apd; 1 biliverdine IX alpha Apolipoprotein E (Homo sapiens) (1lpe: 1lpe) 1le2 3.0 monomer? [144]; form E2: R158C mutant 1le4 2.5 monomer? [144]; form E4: C112R mutant; 121 waters 1lpe 2.25 monomer? [144]; form E3; most common form; 121 waters L-Arabinose binding protein (Escherichia coli) (5abp: 5abp) {binding} 1abp 2.4 monomer [306] 5abp 1.8 monomer [306]; 1 alpha-D-galactose and 1 beta-D-galactose in same site and 236 waters 6abp 1.67 monomer [306]; M108L mutant; 2 L-arabinoses and 205 waters 7abp 1.67 monomer [306]; M108L mutant; 2 D-fucoses and 193 waters 8abp 1.49 monomer [306]; M108L mutant; 2 D-galactoses and 207 waters 9abp 1.97 monomer [306]; P254G mutant; 1 alpha-D-galactose and 1 beta- D-galactose in same site; 174 waters 1apb 1.76 monomer [306]: P254G mutant; 1 alpha-D-fucose and 1 beta-D- fucose in same site; 168 waters 1bap 1.75 monomer [306]; P254G mutant; 1 alpha-L-arabinose and 1 beta- L-arabinose in same site; 154 waters Aspartate Aminotransferase (Escherichia coli) (2aat: 2aat [1ama] [1aat]) {aat} 2aat 2.8 dimer (a2) - 1 chain given [396]; K258A mutant; 1 pyridoxamine phosphate; 1 sulfate 3aat 2.8 dimer (a2) - 1 chain given [396]; R386F mutant; 1 pyridoxal- 5'-phosphate and 1 sulfate Cytosolic Aspartate Aminotransferase (Gallus gallus) (1aat: 1aat [1ama] [2aat]) 1aat 2.8 CA dimer [411]; complex with 2-oxo-glutaric acid Mitochondrial Aspartate Aminotransferase (Gallus gallus) (1ama: 1ama [1aat] [2aat]) 1ama 2.3 monomer? [423]; alpha-methyl aspartate PLP and waters; identical to 7-9aat, except for 22 extra aas at beginning; pre-release file 7aat 1.9 monomer? - 2 chains given [401]; pH 7.5; pre-release file 8aat 1.9 monomer? - 2 chains given [401]; pH 5.1; PLPs and waters; pre-release file 9aat 1.9 monomer? - 2 chains given [401]; pH 7.5; PMPs and waters; pre-release file Aspartate Carbamoyltransferase (Bacillus subtilis) (2at2.A: 2at2.A [8atc.A]) 2at2 3.0 trimer (a3) - 3 chains given [295]; pre-release file Aspartate Carbamoyltransferase (Escherichia coli) (8atc.A: 8atc.A [2at2.A]) (8atc.B: 8atc.B) {nbd} 1acm 2.8 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; A: R54A and C: R54A mutant; R state; 2 N-(phosphonacetyl)-L-aspartates, 2 Zn++s, and 15 waters 2atc 3.0 dodecamer (3[a2b2]) - 2 chains given [305 + 152]; unliganded; 1 Zn++; sequences of both subunits differ from all others in this group 8atc 2.5 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; R state; 2 N-(phosphonacetyl)-L-aspartate, 2 Zn++s, and 932 waters 1at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; R state; 2 malonates, 2 phosphonoacetamides, and 2 Zn++s; grown without ligands 2at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; R state; 2 phosphonoacetamides, 2 malonates, and 2 Zn++s; grown with ligands 3at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; T state; 2 phosphonoacetamides and 2 Zn++s; grown without ligands 4at1 2.6 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; T state; 2 ATPs and 2 Zn++s 5at1 2.6 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; T state; supersedes 7atc; 2 CTPs and 2 Zn++s 6at1 2.6 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; T state; supersedes 4atc; 2 Zn++s 7at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; R state; 2 phosphonoacetamides, 2 malonates, 2 Zn++s and 1 ATP 8at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310 + 153]; R state; 2 phosphonoacetamides, 2 malonates, 2 Zn++s, and 2 CTPs Aspartate Receptor (Salmonella typhimurium) (1lig: 1lig) 1lig 2.4 dimer (a2) - 1 chain given [164]; ligand binding domain; N36C mutant; pre-release file ATX 1A (Anemonia sulcata) (1atx: 1atx [1sh1]) 1atx NMR monomer - 8 models given [46]; lowest energy conformation is model 1; has pseudo atoms, which confuse some display programs Azurin (Alcaligenes denitrificans) (2aza.A: 2aza.A) {plasto} 2aza 1.8 monomer - 2 chains given [129]; supersedes 1aza; oxidized; 2 Cu's, 3 sulfates, and 281 waters Azurin (Pseudomonas aeruginosa) (1azu: 2aza.A) {plasto} 1azu 2.7 monomer [128]; 1 Cu++ Bacteriochlorophyll-A Protein (Prosthecochloris aestuarii, strain 2K) (3bcl: 3bcl) 3bcl 1.9 monomer [357]; supersedes 2bcl; many UNK residues; all ASP & ASN are ASX; all GLU & GLN are GLX; 7 bacteriochlorophyll A's and 116 waters Bacteriophage Phix174 Coat Protein (Bacteriophage Phix174) (2bpa.1: 2bpa.1) (2bpa.2: 2bpa.2) (2bpa.3: 2bpa.3) 2bpa 3.4 60mer? (20abc) - 3 chains given [426, 175, + 37]; 4 nucleotides and waters; pre-release file Bacteriorhodopsin (Halobacterium halobium) (1brd: 1brd) 1bac --- trimer - 1 chain given [248]; non-experimental model; all trans retinal; pre-release file 1bad --- trimer - 1 chain given [248]; non-experimental model; 13-cis retinal; pre-release file 1brd 3.5* trimer - 1 chain given [249]; *resolution 3.5 in x and y directions, 10.0 in z; 1 retinal; no turns connecting helices; membrane protein - solvent accessibility needs to be reinterpreted Barnase (Bacillus amyloliquefaciens) (1rnb.A: 1rnb.A) 1rnb 1.9 monomer [110]; recombinant form; 1 deoxy-dinucleotide GC, 1 sulfate, and 96 waters BDS-1 (Anemonia sulcata) (1bds: 1bds) 1bds NMR monomer [43]; averaged structure 2bds NMR monomer - 42 models given [43]; multiple models confuse some display programs Bean Pod Mottle Virus - Middle Component (Bountiful bean) (1bmv.1: 1bmv.1) (1bmv.2: 1bmv.2) 1bmv 3.0 120mer + RNA (60ab + r) - 3 chains given [198 + 374 + 11]; unusual numbering system; unusual space group P 2 21 21 Bilin Binding Protein (Pieris brassicae) (1bbp.A: 1bbp.A [2apd] [1rbp]) 1bbp 2.0 tetramer (a4) - 4 chains given [173]; 4 biliverdin IX gammas and 424 waters Biotin Repressor/Bio Operon Repressor}Bira/Biotin Holoenzyme Synthetase (Escherichia coli) (1bia: 1bia) 1bia 2.3 monomer? [321]; waters; pre-release file 1bib 2.3 monomer? [321]; biotinylated lysine and waters; pre-release file Bowman-Birk Inhibitor (Phaseolus angularis) (1tab.I: 1tab.I [3mt2]) 1bbi NMR monomer [71]; energy minimized average; pre-release file 2bbi NMR monomer - 16 models given [71]; pre-release file DUP1tab 2.3 monomer + trypsin protease [82 + 223]; much of density for inhibitor is missing; 140 waters Bowman-Birk Proteinase Inhibitor II (Glycine max) (1pi2: 1tab.I [3mt2]) 1pi2 2.5 monomer? [63] Alpha Bungarotoxin (Bungarus multicinctus) (2abx.A: 2abx.A [1cdt.A] [1nbt.A] [3ebx] [2ctx]) (1nbt.A: 1nbt.A [1cdt.A] [2abx.A] [3ebx] [2ctx]) 2abx 2.5 dimer (a2) - 2 chains given [74]; supersedes 1abx; 20 waters 1nbt NMR dimer (a2) - 12 dimeric models given [66]; seq differs from 2abx; some models have wrong chirality for Thr and/or Ile side chains; multiple models confuse some display programs; pre-release file C5A (Sus scrofa domestica) (1c5a: 1c5a) 1c5a NMR monomer - 41 models given [73]; des-Arg 74; pH 3.0, 25K; multiple models confuse some display programs Calbindin (Calcium-Binding Protein) (Bos taurus) (4icb: 4icb [1rro] [5cpv] [4tnc]) {ca_bind} 3icb 2.3 monomer [75]; D9K form; supersedes 2icb; 2 Ca++s, 1 sulfate, and 36 waters 4icb 1.6 monomer [76]; D9K form; recombinant form with extra N terminal residue; 2 Ca++s and 57 waters; pre-release file Calbindin D-9-K (Sus scrofa) (1cb1: 4icb [1rro] [5cpv] [4tnc]) 1cb1 NMR monomer - 14 models given [78]; multiple models confuse some display programs; pre-release file Calcium-Binding Parvalbumin B (Cyprinus carpio) (5cpv: 5cpv [1rro] [4tnc] [4icb]) {ca_bind} 1cdp 1.6 monomer [109]; Cadmium substituted; 2 Cd++s and 73 waters 4cpv 1.5 monomer [109]; pI 4.25; 2 Ca++s and 74 waters 5cpv 1.6 monomer [109]; supersedes 1cpv, 2cpv, & 3cpv; 2 Ca++s and 74 waters Calmodulin (Bos taurus and Rattus rattus) (3cln: 4tnc [1rro] [5cpv] [4icb]) 2cln --- monomer - 1 chain given [148]; non-experimental model; 4 Ca++s, 2 trifluoperazines, 3 methyls for K115 and 4 waters 3cln 2.2 monomer [148]; supersedes 1cln; 4 Ca++s and 69 waters 1trc 3.6 monomer - 2 chains given [71]; C terminal fragment; residue 129 is D vs. N in 3cln; 4 Ca's Calmodulin (Drosophila melanogaster) (4cln: 4tnc [1rro] [5cpv] [4icb]) 2bbm NMR monomer + peptide - 22 dimeric models given [148 + 26]; model 1 is minimized average; 4 Cas; multiple models confuse some display programs; pre-release file 4cln 2.2 monomer [148]; 4 Ca++s and 78 waters Canine Parvovirus Viral Protein 2 (Canine Parvovirus, Strain D) (2dpv: 2dpv) 2dpv 3.25 60-mer (a60) - 1 chain given [584]; 1 5'-CCACCCCAAAC-3' DNA strand and 2 divalent metal ions Carbonic Anhydrase I, Form B (Carbonate Dehydratase) (Homo sapiens) (2cab: [2ca2]) {carbonic} 2cab 2.0 monomer [261]; supersedes 1cab; 1 Zn++ 1can 1.9 monomer [260]; MTL, Hg, nitrate, and waters; pre-release file 1cao 1.9 monomer [260]; Zn, S, nitrate, and waters; pre-release file Carbonic Anhydrase II (Homo sapiens) (2ca2: [2cab]) {carbonic} Protein with 260 residues is recombinant form: it has N-terminal M. 12ca 2.4 monomer [260]; V121A mutant; 1 Zn++, 1 Hg++, and 87 waters 1bic 1.9 monomer [258]; T200H mutant; 1 Zn, 1 CO3, 1Hg, and waters; pre-release file 1ca2 2.0 monomer [259]; supersedes 1cac; 1 Zn++ and 167 waters 2ca2 1.9 monomer [259]; 1 Zn++, 1 thiocyanate ion, 1 Hg++, and 172 waters 3ca2 2.0 monomer [259]; 2 Hg++s, 1 Zn++, 1 3-mercuri-4-aminobenzene- sulfonamide, and 172 waters 4ca2 2.1 monomer [260]; 1 Zn++. 1 Hg++, and 102 waters 5ca2 2.1 monomer [260]; T200S mutant; 1 Zn++. 1 Hg++, and 119 waters 6ca2 2.5 monomer [260]; V143F mutant; 1 Zn++. 1 Hg++, and 83 waters 7ca2 2.4 monomer [260]; V143G mutant; 1 Zn++. 1 Hg++, and 89 waters 8ca2 2.4 monomer [260]; V143H mutant; 1 Zn++. 1 Hg++, and 66 waters 9ca2 2.8 monomer [260]; V143Y mutant; 1 Zn++. 1 Hg++, and 76 waters 1ca3 2.3 monomer [260]; pH 5.7; 1 Zn++, 1 Hg++, and 112 waters 4cac 2.2 monomer [259]; form C; pH 6; 1 Zn++ and 160 waters; pre-release file 5cac 2.2 monomer [259]; 1 hydrogen sulfite, 1 Zn++, and 152 waters; pre-release file 1cah 1.88 monomer [259]; Co and bicarbonate; pre-release file 1cai 1.8 monomer [260]; E106A mutant; Zn, sulfate, and waters; pre-release file 1caj 1.9 monomer [260]; E106D mutant; Zn, sulfate, and waters; pre-release file 1cak 1.9 monomer [260]; E106Q mutant; Zn, sulfate, and waters; pre-release file 1cal 2.2 monomer [260]; T199A mutant; Zn and waters; pre-release file 1cam 1.7 monomer [260]; T199A mutant; Zn and carbonate; pre-release file 2cba 1.54 monomer [259]; 50mm Tris, 3M ammonium sulfate, pH 7.8; Zn and waters; pre-release file 2cbb 1.67 monomer [259]; 80mm sodium citrate, 2.4M ammonium sulfate, pH 6.0; Zn and waters; pre-release file 2cbc 1.88 monomer [259]; 50mm Tris, 3M ammonium sulfate, 0.2 M formate, pH 7.6; Zn and waters; pre-release file 2cbd 1.67 monomer [259]; 2.4M ammonium sulfate, 0.3M sodium bisulfite, pH 7.3; Zn and waters; pre-release file 2cbe 1.82 monomer [259]; 50mm Tris, 3M ammonium sulfate, 2mm dipicolinate, pH 7.8; waters; pre-release file 1hca 2.3 monomer [260]; 1 Zn++, 1 Hg++ (bound to C206), and 68 waters 1hea 2.0 monomer [260]; L198R mutant; 1 Zn++, 1 Hg++ (bound to C206), and 110 waters 1heb 2.0 monomer [260]; L198E mutant; 1 Zn++, 1 Hg++ (bound to C206), and 107 waters 1hec 2.0 monomer [260]; L198H mutant; 1 Zn++ and 91 waters 1hed 2.0 monomer [260]; L198A mutant; 1 Zn++, 2 Hg++s (bound to C206), and 107 waters 1hva 2.3 monomer [260]; H94C mutant; waters; pre-release file Carboxypeptidase A (Bos taurus) (5cpa: 5cpa [1cpb]) {cpa} 1cbx 2.0 monomer [307]; 1 L-benzylsuccinate inhibitor, 1 Zn++, and 178 waters; Q28E and E31Q variant?; pre-release file 3cpa 2.0 monomer [307]; supersedes 1cpa; 1 glycyl-L-tyrosine; 1 Zn++ 4cpa 2.5 monomer + potato inhibitor - 2 chains [307 + 38]; supersedes 1cpa; 1 Zn++ 5cpa 1.54 monomer [307]; 1 Zn++ and 192 waters 6cpa 2.0 monomer [307]; 1 phosphonate (ZAF), 1 Zn++, and 149 waters 7cpa 2.0 monomer [307]; 1 phosphonate (ZVF), 1 Zn++, and 222 waters; pre-release file 8cpa 2.0 monomer [307]; 1 phosphonate (AGF), 1 Zn++, and 254 waters; pre-release file Carboxypeptidase B (Bos taurus) (1cpb: 1cpb [5cpa]) 1cpb 2.8 CA monomer [306]; fraction II; some of helices have flattened shape; very close approach of two parts of chain Carboxypeptidase B (Sus scrofa domestica) (1pba: 1pba) 1pba NMR monomer - 20 models given [81]; procarboxypeptidase B - activation domain; multiple models confuse some display programs; pre-release file D-Alanyl-D-Alanine Carboxypeptidase/Transpeptidase (Streptomyces r61) (2pte.E: 2pte.E) 1pte 2.8 CA seq uncertain [~353]; no SEQRES records 2pte --- monomer? + peptide - 2 chains given [349 + 3]; non-experimental model; pre-release file Capsular Polysaccharide (Escherichia coli) 1cap 3.0 monomer [12]; from mutant; NOT PROTEIN Cardiotoxin V4 (Naja mossambica mossambica) (1cdt.A: 1cdt.A [1nbt.A] [2abx.A] [3ebx] [2ctx]) 1cdt 2.5 dimer (a2) - 2 chains given [60]; 2 phosphates and 48 waters Catabolite Gene Activator Protein (Escherichia coli) (3gap.A: 3gap.A [1apk] [2apk]) {gap} 1cgp 3.0 dimer + dsDNA (a2 + d2) - 4 chains given [197 + 31]; missing residues at N-terminus; CMPs; pre-release file 2gap --- dimer + ssDNA (a2 + d) - 3 chains given [208 + 48]; model 3gap 2.5 dimer (a2) - 2 chains given [209]; supersedes 1gap; chains have different configurations; 2 c-AMPs and 126 waters Catalase (Penicillium vitale) (4cat: ???) 4cat 3.0 1 chain [~659]; all residues listed as UNK; 1 protoporphyrin IX with Fe+++ Catalase (Bos taurus) (8cat.A: 8cat.A) {cat} 7cat 2.5 tetramer (a4) - 1 chain given [506]; supersedes 3cat; 1 proto- porphyrin IX with Fe+++, 1 NADPH, and 50 waters 8cat 2.5 tetramer (a4) - 2 chains given [506]; supersedes 3cat; 2 proto- porphyrin IXs with Fe+++s, 2 NADPHs, and 98 waters CD4 (Homo sapiens) (2cd4: 2cd4 [2ig2.H] [2fb4.L] [1ige.A]) {igb} 1cd4 2.3 monomer [185]; N-terminal fragment plus two mis-sense residues; 72 waters 2cd4 2.4 monomer [182]; N-terminal fragment 3cd4 2.2 monomer [182]; N-terminal fragment; waters; pre-release file CD8 (Homo sapiens) (1cd8: 1cd8) 1cd8 2.6 monomer? [114]; soluble form; waters; pre-release file CD40 Ligand (Mus musculus) (1cda.A: 1cda.A) 1cda --- trimer (a3) - 3 chains given [146]; model based on 1tnf; pre-release file Cellobiohydrolase I (C terminal domain) (Trichoderma reesei) (1cbh: 1cbh) 1cbh NMR monomer [36]; averaged structure 2cbh NMR monomer - 41 models given [36]; multiple models confuse some display programs Cellobiohydrolase II Core Protein (Trichoderma reesei) (3cbh: 3cbh) 3cbh 2.0 CA monomer [365] Che-Y (Salmonella typhimurium) (3chy: 3chy) 2chy 2.7 CA monomer [128]; S56C mutant; 3 other differences from 2chy 3chy 1.66 monomer [128]; has commented models for a phosphate and a Mg ion not seen in density; 3 sulfates and 147 waters Chloramphenicol Acetyltransferase - Type III (Escherichia coli) (3cla: 3cla) {cla} 1cla 2.34 trimer (a3) - 1 chain given [213]; S148A mutant; 1 chlor- amphenicol, 2 Co++s, and 137 waters 2cla 2.35 trimer (a3) - 1 chain given [213]; D199N mutant; 2 Co++s and 104 waters 3cla 1.75 trimer (a3) - 1 chain given [213]; 1 chloramphenicol, 2 Co++s, and 204 waters 4cla 2.0 trimer (a3) - 1 chain given [213]; L160F mutant; 1 chlor- amphenicol, 2 Co++s, and 203 waters Cholesterol Oxidase (Brevibacterium sterolicum) (1cox: 1cox) 1cox 1.8 monomer [502]; complete sequence not available -- used sequence from Streptomyces as starting point; 1 FAD and 453 waters Chondroitin-4-Sulfate (Bos taurus) 1c4s 3.0 1 chain [4]; NOT PROTEIN; 6 Na+ and 30 waters 2c4s 3.0 1 chain [4]; NOT PROTEIN; 2 Ca++s and 14 waters Chymosin B (Bos taurus) (4cms: 3psg [1rne] [2apr] [4ape] [1mpp]) {1-175, 176-323: ac_prot} 1cms 2.3 monomer [323]; 297 waters 3cms 2.0 monomer [323]; V111F mutant; 145 waters 4cms 2.2 monomer [323]; 131 waters Chymotrypsin Alpha (Bos taurus) (2cga.A: 2cga.A [{1dwc.A 1dwc.B}] [1hf1] [1hne.E] [1tgn] [1ton] [2cp1] [3rp2.A] [3est] [1sgt]) {s_prot} 1acb 2.0 monomer + Eglin-C inhibitor - 2 chains given [245 + 70]; alpha; waters; pre-release file 2cga 1.8 monomer - 2 chains given [245]; alpha; zymogen; extensive contacts between monomers; 329 waters 1cgi 2.3 monomer + human pancreatic secretory inhibitor, var. 3 - 2 chains given [245 + 56]; alpha; zymogen; 52 waters; pre-release file 1cgj 2.3 monomer + human pancreatic secretory inhibitor, var. 4 - 2 chains given [245 + 56]; alpha; zymogen; 56 waters; pre-release file 1cho 1.8 monomer + ovomucoid 3rd domain inhibitor - 2 chains given [245 + 56]; alpha; 221 waters 2cha 2.0 monomer [245]; 1 p-toluene sulfonate bound to S195; EXC for excised residues; alpha; 50 waters 4cha 1.68 monomer - 2 chains given [245]; alpha; EXC for excised residues; 85 waters 5cha 1.67 "dimeric structural unit" (a2) - 2 chains given [245]; alpha; supersedes 3cha; EXC for excised residues; 247 waters 6cha 1.8 "dimeric structural unit" (a2) - 2 chains given [245]; alpha; 2 phenylethane boronic acids and 185 waters 1chg 2.5 monomer [245]; alpha; zymogen 2gch 1.9 monomer [245]; supersedes 1gch; gamma; 151 waters 3gch 1.9 monomer [245]; gamma; 1 trans-o-hydroxy-alpha-methyl cinnamate and 76 waters 4gch 1.9 monomer [245]; gamma; 1 p-diethylamino-o-hydroxy-alpha-methyl cinnamate and 73 waters 5gch 2.7 monomer [245]; gamma; photolysis product of inhibited molecule; 78 waters 6gch 2.1 monomer [245]; gamma; 1 N-acetyl-L-phenylalanyl-trifluoro-methyl ketone inhibitor and 188 waters 7gch 1.8 monomer [245]; gamma; 1 N-acetyl-L-leucyl-L-phenylalanyl- trifluoro-methyl ketone inhibitor and 99 waters 8gch 1.6 monomer + peptide - 2 chains given [245 + 3]; gamma; 1 Gly-Ala- Trp, 4 sulfates, and 346 waters; -183 deg C 1gct 1.6 monomer + inhibitor - [245 + 4]; gamma; excised residues of monomer form 3 separate chains, but same chain name is used; A; 1 sulfate, 164 waters; pH 7.0 2gct 1.8 monomer + inhibitor - [245 + 5]; gamma; chains as for 1gct; A; 2 sulfates, 131 waters; pH 3.0 3gct 1.6 monomer + inhibitor - [245 + 5]; gamma; chains as for 1gct; A; 1 sulfate, 141 waters; pH 10.5 Chymotrypsin Inhibitor 2 (Hordeum vulgare, hiproly strain) (2ci2.I: 2ci2.I [1cse.I]) {eglin} 2ci2 2.0 monomer [83]; 64 waters 3ci2 NMR monomer - 20 models given [66]; truncated from 2ci2, E78Q mutant; multiple models confuse some display programs; pre-release file DUP2sni 2.1 monomer + protease subtilisin - 2 chains given [83 + 275]; 2 Ca++s and 168 waters Citrate Synthase (Gallus gallus) (2csc: 2csc) seq inferred from Sus scrofa and electron density - four UNK residues 1csc 1.7 dimer (a2) - 1 chain given [433]; 1 L-malate, 1 carboxymethyl coenzyme A, and 101 waters 2csc 1.7 dimer (a2) - 1 chain given [433]; 1 D-malate, 1 carboxymethyl coenzyme A, and 101 waters 3csc 1.9 dimer (a2) - 1 chain given [433]; 1 L-malate, 1 acetyl coenzyme A, and 101 waters 4csc 1.9 dimer (a2) - 1 chain given [433]; 1 D-malate, 1 acetyl coenzyme A, and 101 waters 5csc 2.8 dimer (a2) - 2 chains given [433]; open form 3cts 1.7 dimer (a2) - 1 chain given [433]; 1 coenzyme A, 1 citrate, and 108 waters; residues all UNK 5cts 1.9 dimer (a2) - 1 chain given [433]; 1 oxaloacetate, 1 carboxy- methyl coenzyme A, and 101 waters; same form as 2cts, presumably monoclinic, closed; protruding N-terminus in contact with neighboring dimer 6cts 2.5 dimer (a2) - 1 chain given [433]; 1 citryl-thioether-coenzyme A and 101 waters Citrate Synthase (Sus scrofa) (2cts: 2csc) {cts} 1cts 2.7 dimer (a2) - 1 chain given [437]; A32V variant; 1 citrate ion 2cts 2.0 dimer (a2) - 1 chain given [437]; 1 coenzyme A, 1 citrate, and 95 waters; monoclinic form (closed) 4cts 2.9 dimer (a2) - 2 chains given [437]; A32V variant; 2 oxaloacetates and 96 waters; tetragonal form (open) Clara Cell 17 KDA Protein (Rattus rattus) (1ccd: 1utg) 1ccd 3.0 monomer? [77]; 1 sulfate; pre-release file Clupeine Z (Atlantic herring) (7ins.G: 7ins.G) DUP7ins 2.0 monomer + insulin dodecamer? (p + 6ab) - 7 chains given [24 + 21 + 30]; Zns and waters; pre-release file Alpha Cobratoxin (Naja naja siamensis) (2ctx: 2ctx [1cdt.A] [1nbt.A] [2abx.A] [3ebx]) {tox} 1ctx 2.8 monomer [71] 2ctx 2.4 monomer [71]; 31 waters; pre-release file Colicin A (Escherichia coli) (1col.A: 1col.A) 1col 2.4 monomer - 2 chains given [204]; C-terminal membrane pore forming domain; 83 waters Collagen (Synthetic) (1clg.A: 1clg.A) 1clg --- trimer (a3) - 3 chains given [38]; non-experimental model; poly(gly-pro-pro); 3 NMEs; pre-release file 2clg --- trimer (a3) - 3 chains given [38]; non-experimental model; poly(gly-pro-hyp); 3 NMEs; pre-release file 4clg --- trimer (a3) - 15 chains given [38]; non-experimental model; poly(gly-pro-hyp); 3 NMEs; pre-release file Complement Control Protein of Factor H (Homo sapiens) (1hcc: 1hcc) 1hcc NMR monomer [59]; energy minimized average structure; contains one artifactual cis peptide bond Concanavalin A (Canavalia ensiformis) (2cna: 2cna [{2ltn.A 2ltn.B} [1lte]) {ltn} (4cna.A: 2cna [{2ltn.A 2ltn.B} [1lte]) 1cn1 3.2 dimer (a2) - 2 chains given [237]; demetallized; residues 187-190 are ATVS vs. TVSA in 2cna 2cna 2.0 dimer or tetramer (a2 or a4) - 1 chain given [237]; 1 Mn++, 1 Ca++, and 4 waters 3cna 2.4 dimer or tetramer (a2 or a4) - 1 chain given [237]; residues 187-190 are ATVS vs. TVSA in 2cna; 1 Mn++, 1 Ca++, and 4 waters 4cna 2.9 dimer or tetramer (a2 or a4) - 4 chains given [237]; seq differs from 2cna at 15 residues; 4 Mn++s, 4 Ca++s, and 4 mannosides mu-Conotoxin G/IIIA (Conus geographus l.) (1ctg: 1ctg) 1ctg NMR monomer [22]; energy minimized average; 3 Hyps; pre-release file 2ctg NMR monomer - 32 models given [22]; 3 Hyps each; multiple models confuse some display programs; pre-release file 1tcg NMR monomer - 11 models given [22]; model 0 is minimized average; 3 Hyps; amidated C-terminus; pre-release file 1tch NMR monomer - 11 models given [22]; model 0 is minimized average; 3 Hyps; inactive analog; amidated C-terminus; pre-release file Crambin (Crambe abyssinica) (1crn: 1crn) {crn} 1crn 1.5 monomer [46] Cro Repressor Protein (Phage lambda) (1cro.A: 1cro.A) 1cro 2.2 CA 4 chains in data set (O,A,B,C) [66]; O-B thought to be functional unit 4cro 3.9 CA dimer + dsDNA (a2 + d2) - 12 chains given [66 + 17] Beta-B2 Crystallin (Bos taurus) (2bb2: 2bb2.A [4gcr]) 2bb2 2.1 monomer [181]; beta-mercaptoethanol and waters; pre-release file Gamma-B Crystallin (Gamma II) (Bos taurus) (1gcr: 4gcr [2bb2.A]) {1-39, 40-87, 88-128, 129-174: gcr} 1gcr 1.6 monomer [174]; 118 waters 4gcr 1.5 monomer [174]; S119T; waters; pre-release file Crystallin Gamma IIIB (Bos taurus) (3gcr.A: 4gcr [2bb2.A]) 3gcr 2.5 monomer - 2 chains given [173]; pre-release file Crystallin Gamma IV (Bos taurus) (2gcr: 4gcr [2bb2.A]) {1-39, 40-87, 88-128, 129-174: gcr} 2gcr 2.3 monomer [173]; but packs tightly in vivo under some conditions; 122 waters Cucumber Basic Protein (Cucumis sativus) (1cbp: 1cbp) 1cbp 2.5 CA 1 chain given [96]; 1 Cu ion Cyclic-AMP Dependent Protein Kinase, Type I (Bos primigenius Taurus) (1apk: 1apk [2apk] [3gap.A]) Whole monomer is 379 aa's, each file is 1 of three domains. 1apk --- 1 chain given [379]; model of Type I - Domain A; 1 c-AMP 1bpk --- 1 chain given [379]; model of Type I - Domain B; 1 c-AMP Cyclic-AMP Dependent Protein Kinase, Type II (Bos primigenius Taurus) (2apk: 2apk [1apk] [3gap.A]) Whole monomer is 400 aa's, each file is 1 of three domains. 2apk --- 1 chain given [400]; model of Type II - Domain A; 1 c-AMP 2bpk --- 1 chain given [400]; model of Type II - Domain B; 1 c-AMP Cyclic-AMP Dependent Protein Kinase, Alpha Isoenzyme (Mus musculus) (2cpk.E: 2cpk.E) (2cpk.I: 2cpk.I) 2cpk 2.7 catalytic subunit + inhibitor [350 + 20]; supersedes 1cpk; 3 residues are phosphorylated Cyclosporin A (Tolypocladium inflatum) (2cys: ***) 2cys NMR monomer? [11]; non-standard amino acids; lowest energy confor- mer; pre-release file Cytochrome B5 (Bos taurus) (3b5c: 3b5c [1fcb.A,1-99]) {cytb; b5c} membrane binding tail removed 3b5c 1.5 monomer [93]; oxidized; supersedes 2b5c; 1 protoporphyrin IX with Fe+++ and 91 waters Cytochrome B562 (Escherichia coli) (256b.A: 256b.A) {256b} 256b 1.4 monomer - 2 chains given [106]; oxidized; supersedes 156b; 2 protoporphyrin IXs with Fe+++, 4 sulfates, and 165 waters Cytochrome C (Katsuwonis pelamis, linnaeus) (1cyc: 1ycc [3c2c] [1c2r.A]) {cytc} 1cyc 2.3 monomer [103]; ferro; Katsuwonis; 1 protoporphyrin IX with Fe++ and 1 water Cytochrome C (Thunnus alalunga) (5cyt.R: 1ycc [3c2c] [1c2r.A]) {cytc} 3cyt 1.8 dimer (a2) - 2 chains given [103]; oxidized; Thunnus; supersedes 1cyt; 2 protoporphyrin IXs with Fe+++ and 51 waters 5cyt 1.5 monomer [104]; reduced; Thunnus; supersedes 4cyt; 1 proto- porphyrin IX with Fe++ and 91 waters Cytochrome C (Oryza sativa l.) (1ccr: 1ycc [3c2c] [1c2r.A]) {cytc} 1ccr 1.5 monomer [112]; 6 methyl groups for 2 trimethyllysine residues, 1 protoporphyrin IX with Fe+++ and 46 waters Cytochrome C - Isozyme 1 (Saccharomyces cerevisiae) (1ycc: 1ycc [3c2c] [1c2r.A]) 1ycc 1.23 monomer [107]; reduced; 3 methyl groups for 1 trimethyllysine, 1 protoporphyrin IX with Fe++, 1 sulfate, and 116 waters 2ycc 1.9 monomer [107]; oxidized; C102T mutant; 3 methyl groups for 1 trimethyllysine, 1 protoporphyrin IX with Fe+++, 1 sulfate, and 61 waters Cytochrome C - Isozyme 2 (Saccharomyces cerevisiae) (1yea: 1ycc [3c2c] [1c2r.A]) 1yea 1.9 monomer [112]; reduced; 3 methyl groups for 1 trimethyllysine, 1 protoporphyrin IX with Fe, 1 sulfate, and 58 waters; pre-release file Cytochrome C - Composite B-2036 (Saccharomyces cerevisiae) (1yeb: 1ycc [3c2c] [1c2r.A]) 1yeb 1.95 monomer [108]; reduced; 3 methyl groups for 1 trimethyllysine, 1 protoporphyrin IX with Fe, 1 sulfate, and 55 waters; pre-release file Cytochrome C Peroxidase (Saccharomyces cerevisiae) (2cyp: 2cyp) {cyp} 1ccp 2.2 monomer [296]; native + two N-terminal aa's from expression in E.coli; sequence differs from 2cyp at 2 aa's -- strain- related; 1 protoporphyrin IX with Fe+++ and 234 waters 2ccp 2.2 monomer [296]; D235N mutant; 1 protoporphyrin IX with Fe+++ and 245 waters 3ccp 2.2 monomer [296]; W191F mutant; 1 protoporphyrin IX with Fe+++ and 199 waters 4ccp 2.2 monomer [296]; W51F mutant; 1 protoporphyrin IX with Fe+++ and 212 waters 2cyp 1.7 monomer [294]; 1 protoporphyrin IX with Fe+++ and 262 waters Cytochrome C Prime (Chromatium vinosum) (1bbh.A: 1bbh.A) 1bbh 1.8 dimer (a2) - 2 chains given [131]; 2 protoporphyrin IXs with Fe and waters; pre-release file Cytochrome C Prime (Rhodospirillum molischianum) (2ccy.A: 2ccy.A) {256b} 2ccy 1.67 dimer (a2) - 2 chains given [128]; 2 protoporphyrin IXs with Fe+++ and 194 waters Cytochrome C2 (Rhodobacter capsulatus) (1c2r.A: 1c2r.A [1ycc] [3c2c]) 1c2r 2.5 monomer - 2 chains given [116]; oxidized; 2 protoporphyrin IXs with Fe++ and 92 waters Cytochrome C2 (Rhodospirillum rubrum) (3c2c: 3c2c [1c2r.A] [1ycc]) {cytc} 2c2c 2.0 monomer [112]; oxidized; supersedes 1c2c; 1 protoporphyrin IX with Fe+++ and 87 waters 3c2c 1.68 monomer [112]; reduced; 1 protoporphyrin IX with Fe++ and 87 waters Cytochrome C3 (Desulfovibrio desulfuricans Norway) (1cy3: 1cy3 [2cdv]) {cytc3} 1cy3 2.5 monomer [118]; 4 protoporphyrin IXs with Fe Cytochrome C3 (Desulfovibrio vulgaris miyazaki iam 12604) (2cdv: 2cdv [1cy3]) {cytc3} 2cdv 1.8 monomer [107]; supersedes 1cdv; 4 protoporphyrin IXs with Fe and 47 waters Cytochrome C5 (Azotobacter vinelandii) (1cc5: 1cc5) {cc5} 1cc5 2.5 monomer [83]; 1 protoporphyrin IX with Fe+++ Cytochrome C550 (Paracoccus denitrificans) (155c: 1c2r.A [3c2c] [1ycc]) {cytc} 155c 2.5 monomer [135]; some UNK residues at C terminus; 1 proto- porphyrin IX with Fe++ Cytochrome C551 (Pseudomonas aeruginosa) (451c: 451c) {cytc} 351c 1.6 monomer [82]; oxidized; supersedes 251c; 1 protoporphyrin IX with Fe+++ with reduced vinyl groups and 67 waters 451c 1.6 monomer [82]; reduced; 1 protoporphyrin IX with Fe++ with reduced vinyl groups and 73 waters Cytochrome C553 (Desulfovibrio vulgaris miyazaki F) (1c53: 1c53) 1c53 1.8 CA monomer [79]; 1 protoporphyrin IX with Fe++ and reduced vinyl groups; pre-release file Cytochrome P450CAM (Camphor Monooxygenase) (Pseudomonas putida) (2cpp: 2cpp) {cpp} 1cp4 1.9 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 benzene, and 203 waters 2cp4 2.1 monomer [414]; T252A mutant; 1 protoporphyrin IX with Fe+++, 1 camphor, and 232 waters 3cp4 2.3 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 adamantane, and 204 waters 4cp4 2.1 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 camphor, and 204 waters 2cpp 1.63 monomer [414]; supersedes 1cpp; 1 protoporphyrin IX with Fe+++, 1 camphor, and 204 waters 3cpp 1.9 monomer [414]; 1 protoporphyrin IX with Fe+++ and CO, 1 reduced camphor, and 238 waters 4cpp 2.11 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 adamantane, and 202 waters 5cpp 2.08 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 adamantanone, and 204 waters 6cpp 1.9 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 camphane, and 204 waters 7cpp 2.0 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 norcamphor, and 206 waters 8cpp 2.1 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 thiocamphor, and 205 waters 1pha 1.6 monomer [414]; camphor, plus isomer; 1 protoporphyrin IX with Fe, 1 PFZ, and waters; pre-release file 1phb 1.6 monomer [414]; camphor, minus isomer; 1 protoporphyrin IX with Fe, 1 PFZ, and waters; pre-release file 1phc 1.6 monomer [414]; 1 protoporphyrin IX with Fe and waters; pre- release file 1phd 1.6 monomer [414]; 1 protoporphyrin IX with Fe, 2-phenyl imidazole, and waters; pre-release file 1phe 1.6 monomer [414]; 1 protoporphyrin IX with Fe, 2-phenyl imidazole, S, and waters; pre-release file 1phf 1.6 monomer [414]; 1 protoporphyrin IX with Fe, 4-phenyl imidazole, and waters; pre-release file 1phg 1.6 monomer [414]; 1 protoporphyrin IX with Fe, metyapone, and waters; pre-release file Cytochrome P450SCC (Pseudomonas putida) (1scc: 1scc) 1scc --- monomer [481]; non-experimental model, no heme pre-release file Cytotoxic T-Lymphocyte Proteinase I (Mus musculus) (2cp1: 2cp1 [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1hne.E] [1tgn] [1ton] [3rp2.A] [3est] [1sgt]) 2cp1 --- 1 chain [227]; non-experimental model Defensin HNP-3 (Homo sapiens) (1dfn.A: 1dfn.A) 1dfn 1.9 dimer - 2 chains given [31]; membrane permeating; 44 waters Deoxyribonuclease I (Bos Taurus) (1atn.D: 1atn.D) 1atn 2.8 monomer + actin monomer - 2 chains given [260 + 373]; 1:1 indefinitely large multimer; methylated A:H73; 2 NAGs, 1 alpha- D-mannose, 1 ATP, 4 divalent metals, probably Ca++ 3dni 2.0 monomer [260]; 2 NAGs, 5 MANs, 2 Cas, and 375 waters; pre-release file 2dnj 2.0 monomer + DNA dimer [260 + 8/6]; 5'-GCGATCGC-3'; 1 NAG and 252 waters; pre-release file 1dnk 2.3 monomer + DNA dimer [260 + 8/7]; 5'-GGTATACC-3'; 2 NAGs and 77 waters; pre-release file Deoxyribonucleic Acid (DNA) 5'-CCGG-3' 1ana 2.1 dimer - 2 chains given [4]; A; 5'I-CCGG; 2 iodines and 86 waters Deoxyribonucleic Acid (DNA) 5'-CGCG-3' 1zna 1.6 dimer - 2 chains given [4]; Z; high salt; 84 waters 1d32 1.7 dimer + drug - 2 chains given [4]; 1 ditercalinium; 83 waters Deoxyribonucleic Acid (DNA) 5'-CGATCG-3' and variants 1d10 1.5 dimer - 1 chain given [6]; 1 daunomycin, 1 spermine, 1 Na, and 60 waters 1d11 1.2 dimer - 1 chain given [6]; CGTACG; 1 daunomycin, 1 Na, and 84 waters 1d12 1.7 dimer - 1 chain given [6]; 1 adriamycin, 1 spermine, 1 Na, and 56 waters 1d14 1.5 dimer - 1 chain given [6]; A 4 is phosphorothioate; 1 S, 1 11-deoxydaunomycin, and 37 waters 1d15 1.5 dimer - 1 chain given [6]; 1 4'-epiadriamycin, 1 spermine, and 38 waters 1d17 2.0 dimer - 1 chain given [6]; 5'-M5-CGTA-M5-CG-3'; 1 nogalamycin and 39 waters 1d21 1.7 dimer - 2 chains given [6]; 5'-M5-CGT-S-A-M5-CG-3'; 2 nogala- mycins and 77 waters 1d22 1.8 dimer - 2 chains given [6]; 5'-M5-CGT-S-A-M5-CG-3'; 2 U-58872 derivatives of nogalamycin and 75 waters 2d34 1.4 dimer - 1 chain given [6]; 5'-CGT+ACG-3'; 1 daunorubicin, 1 Mg, and 64 waters 1d37 1.8 dimer - 1 chain given [6]; 1 4-O-demethyl-11-deoxydoxorubicin and 42 waters 1d38 1.7 dimer - 1 chain given [6]; 1 4-demethoxy-daunorubicin, 1 Mg, and 42 waters Deoxyribonucleic Acid (DNA) 5'-CGUACG-3' 1d40 1.3 dimer - 2 chains given [6]; 5'-M5-CGUA-M5-CG-3'; 3 Cus, 1 CuCl, and 86 waters 1d41 1.3 dimer - 2 chains given [6]; Z; 5'-M5-CGUA-M5-CG-3'; 2 Mgs and 60 waters Deoxyribonucleic Acid (DNA) 5'-CGCGCG-3' and variants 1d24 1.9 dimer - 2 chains given [6]; 5'-CGC+GCG-3'; O 6 Me on G; 60 waters 1d33 1.5 dimer - 1 chain given [6]; 1 daunorubicin (daunomycin), 1 Mg, and 65 waters 1d39 1.2 dimer - 2 chains given [6]; Z; 6 Cus, 1 Na, and 66 waters 1d48 1.0 dimer - 2 chains given [6]; 1 spermine and 47 waters 1dcg 1.0 dimer - 2 chains given [6]; left-handed; 4 Mgs and 84 waters 2dcg 0.9 dimer - 2 chains given [6]; left-handed; 1 Mg, 2 spermines, and 74 waters 1dn4 1.4 dimer - 2 chains given [6]; left-handed; Cs are brominated; 18 deg C; 6 Brs and 61 waters 1dn5 1.4 dimer - 2 chains given [6]; left-handed; Cs are brominated; 3 7 deg C; 6 Brs and 81 waters 1dnf 1.5 dimer - 2 chains given [6]; 5'-CGCGUG-3'; 2 Fs, 1 Mg, and 58 waters Deoxyribonucleic Acid (DNA) 5'-CGTACG-3' and variants 1d35 1.3 dimer - 1 chain given [6]; CGTP==/NH2$==*ACG; 1 daunorubicin derivative MAR70, 1 Mg, and 68 waters 1d36 1.5 dimer - 1 chain given [6]; 1 daunorubicin derivative MAR70, 1 Mg, and 68 waters 1d76 1.3 dimer - 2 chains given [6]; 5'-CGU+ACG-3'; +A is 2-aminoadenine; 84 waters Deoxyribonucleic Acid (DNA) 5'-TGATCA-3' 1d58 1.7 dimer - 1 chain given [6]; 1 4'-epiadriamycin and 34 waters Deoxyribonucleic Acid (DNA) 5'-GCCCGGGC-3' 9dna 1.8 dimer - 1 chain given [8]; 34 waters 1d26 2.12 dimer - 1 chain given [8]; 5'-GCCC+GGGC-3'; methylene phospho- nate on +G; 29 waters Deoxyribonucleic Acid (DNA) 5'-GCGATCGC-3' DUP2dnj 2.0 dimer + nuclease [8/6 + 260]; 1 NAG and 252 waters; pre-release file Deoxyribonucleic Acid (DNA) 5'-GGGxxCCC-3' 2ana 2.5 dimer - 2 chains given [8]; A; 5'-GGGGCCCC-3' 3ana 2.5 dimer - 2 chains given [8]; A; 5'-GGGATCCC-3'; 9 waters Deoxyribonucleic Acid (DNA) 5'-GTACGTAC-3' and reverse 28dn 2.4 dimer - 1 chain given [8]; 56 waters 5ana 2.25 dimer - 1 chain given [8]; 1 Mg++ and 52 waters 1d18 NMR dimer - 1 dimeric model given [8]; 5'-CATGCATG-3'; reverse of 1d19 1d19 NMR dimer - 1 dimeric model given [8]; reverse of 1d18 Deoxyribonucleic Acid (DNA) 5'-GGTATACC-3' DUP1dnk 2.3 dimer + monomer [8/7 + 260]; 2 NAGs and 77 waters; pre-release file Deoxyribonucleic Acid (DNA) 5'-GTGTACAC-3' 1dns 2.0 dimer - 2 chains given [8]; 1 spermine (one half molecule) 1d78 1.40 dimer - 1 chain given [8]; 37 waters; pre-release file 1d79 1.45 dimer - 1 chain given [8]; 35 waters; pre-release file Deoxyribonucleic Acid Pribnow Box (DNA) 5'-GTATAATG-3' 1d70 NMR dimer - 2 chains given [8]; 4 models - last is average of 9 runs; pre-release file Deoxyribonucleic Acid (DNA) 5'-GTCTAGAC-3' 1d82 2.5 dimer - 1 chain given [8]; 3 waters Deoxyribonucleic Acid (DNA) 5'-AGACGTCTA-3' + 5'-TTAGACGTCT-3' DUP1cma 2.8 dimer + repressor (d2 + a2) - 4 chains given [9 + 10 + 104]; SAMs and waters; pre-release file Deoxyribonucleic Acid (DNA) 5'-GGATGGGAG-3' 1dn6 3.0 dimer - 2 chains given [9]; non-standard complement Deoxyribonucleic Acid (DNA) 5'-ACCGGCCGGT-3' 1d13 2.0 dimer - 1 chain given [10]; 36 waters Deoxyribonucleic Acid (DNA) 5'-CCAxxxxTGG-3' 1bd1 1.6 dimer - 1 chain given [10]; B; 5'-CCAGGCCTGG-3'; 2 triethyl- ammonium+s and 41 waters 2d25 1.75 dimer - 2 chains given [10]; 5'-CCAGGC+CTGG-3'; +C is methylated; 80 waters 1d60 2.20 dimer - 2 chains given [10]; 5'-CCAACITTGG-3'; 1 Mg (hydrated) and 36 waters; pre-release file 3dnb 1.3 dimer - 2 chains given [10]; 5'-CCAAGATTGG-3'; 3 Mg and 69 waters 5dnb 1.4 dimer - 1 chain given [10]; 5'-CCAACGTTGG-3'; 4 Mgs and 77 waters Deoxyribonucleic Acid (DNA) 5'-CCGGCGCCGG-3' 1cgc 2.20 dimer - 2 chains given [10]; 47 waters Deoxyribonucleic Acid (DNA) 5'-CGATCCATCG-3' 1d23 1.5 dimer - 2 chains given [10]; 2 hydrated Mgs and 142 waters Deoxyribonucleic Acid (DNA) 5'-CGATTAATCG-3' 1d49 1.5 dimer - 2 chains given [10]; 1 Mg and 108 waters Deoxyribonucleic Acid (DNA) 5'-CGATATATCG-3' 1d56 1.70 dimer - 2 chains given [10]; 1 Ca ion with 7 waters coordinated and 87 waters 1d57 2.00 dimer - 2 chains given [10]; 1 Mg ion with 6 waters coordinated and 55 waters Deoxyribonucleic Acid (DNA) 5'-CGTACGTACG-3' 1dn8 1.5 dimer - 2 chains given [10]; 1 cobalt hexammine; see also 1d11 and 1d14 Deoxyribonucleic Acid + Ribonucleic Acid - Okazaki Fragment (DNA + RNA) 1ofx 2.00 dimer - 2 chains given [10]; 5'-GGGTATACGC-3' + 5'-R(GCG)- D(TATACCC)-3'; 1 spermine and 93 waters Deoxyribonucleic Acid (DNA) 5'-TCTATCACCG-3' 1d20 NMR dimer - 2 chains given [10] Deoxyribonucleic Acid ZIF268 Gene (Homo sapiens) 5'-AGCGTGGGCGT-3' DUP1zaa 2.1 dsDNA + monomer - 3 chains given [11 + 85]; 3 Zns; pre-release file Deoxyribonucleic Acid (DNA) 5'-CCCCCGCGGGGG-3' 2d47 2.0 dimer - 2 chains given [12]; 1 spermine and 107 waters Deoxyribonucleic Acid (DNA) 5'-CGCxxxxxxGCG-3' and variants 1bdn 2.6 dimer - 4 chains given [12]; B; 5'-CGCAAAAATGCG-3'; 2 Mg++s and 21 waters 1bna 2.3 dimer - 2 chains given [12]; B; 5'-CGCGAATTCGCG-3'; 290K; 80 waters 2bna 2.7 dimer - 2 chains given [12]; B; 5'-CGCGAATTCGCG-3'; 16K; 83 waters 3bna 3.0 dimer - 2 chains given [12]; B; 5'-CGCGAATT-Br-CGCG-3'; 298K; 60% MPD; 2 Brs and 44 waters 4bna 2.3 dimer - 2 chains given [12]; B; 5'-CGCGAATT-Br-CGCG-3'; 277K; 60% MPD; 2 Brs and 114 waters 5bna 2.6 dimer - 2 chains given [12]; B; 5'-CGCGAATTCGCG-3'; complex with cisplatin; 128 waters 6bna 2.21 dimer - 2 chains given [12]; B; 5'-CGCGAATT-Br-CGCG-3'; 2 Brs, 1 netropsin, and 75 waters 7bna 1.9 dimer - 2 chains given [12]; B; 5'-CGCGAATTCGCG-3'; 290K; 78 waters; includes anisotropy factors 8bna 2.2 dimer - 2 chains given [12]; B; 5'-CGCGAATTCGCG-3'; 1 Hoechst 33258, 1 Mg, and 175 waters 9bna 1.9 dimer - 2 chains given [12]; B; 5'-CGCGAATTCGCG-3'; 64 waters 1d27 2.0 dimer - 2 chains given [12]; 5'-CGC+GAATTTGCG-3'; +G is O6- methylguanine; 69 waters 1d31 2.6 dimer - 2 chains given [13]; 5'-CGCAGAATTCGCG-3'; has bulge 1d43 2.0 dimer - 2 chains given [12]; 5'-CGCGAATTCGCG-3'; 0 deg C; piperazine up; 1 Hoecsht 33258, 1 Mg, and 61 waters 1d44 2.0 dimer - 2 chains given [12]; 5'-CGCGAATTCGCG-3'; 0 deg C; piperazine down; 1 Hoecsht 33258, 1 Mg, and 65 waters 1d45 1.9 dimer - 2 chains given [12]; 5'-CGCGAATTCGCG-3'; -25 deg C; piperazine down; 1 Hoecsht 33258, 1 Mg, and 94 waters 1d46 2.0 dimer - 2 chains given [12]; 5'-CGCGAATTCGCG-3'; -100 deg C; piperazine down; 1 Hoecsht 33258, 1 Mg, and 91 waters 1d63 2.00 dimer - 2 chains given [12]; 5'-CGCAAATTTGCG-3'; 1 berenil, 1 Mg++, and 65 waters 1d64 2.10 dimer - 2 chains given [12]; 5'-CGCGAATTGCGC-3'; 1 pentamidine and 77 waters 1d65 2.20 dimer - 2 chains given [12]; 5'-CGCAAATTTGCG-3'; 71 waters 1d81 2.5 dimer - 2 chains given [12]; 5'-CGCAAATTIGCG-3'; 71 waters 2dbe 2.5 dimer - 2 chains given [12]; 5'-CGCGAATTCGCG-3'; complex with diminazene aceturate; 1 berenil and 48 waters 1dn9 2.2 dimer - 2 chains given [12]; 5'-CGCATATATGCG-3'; 43 waters 4dnb 2.0 dimer - 2 chains given [12]; 5'-CGCGA+ATTCGCG-3'; 2 methylated adenines; 87 waters 2dnd 2.2 dimer - 2 chains given [12]; 5'-CGCAAATTTGCG-3'; 1 distamycin and 75 waters 1dne 2.4 dimer - 2 chains given [12]; 5'-CGCGATATCGCG-3'; 1 netropsin and 60 waters 1dnh 2.25 dimer - 2 chains given [12]; 5'-CGCGAATTCGCG-3'; 1 Hoechst 33258 and 126 waters 1dnm 2.5 dimer - 2 chains given [12]; 5'-CGCAAGCTGGCG-3'; 1 spermine (one half molecule) and 47 waters 1ndn 3.0 trimer - 6 chains given [12 + 6 + 6]; 5'-CGCGAAAACGCG-3'; short chains are complementary to long chain; 133 waters Deoxyribonucleic Acid (DNA) 5'-CGCGCGCGCGCG-3' 2zna --- dimer - 2 chains given [12]; idealized Z-DNA model; probably based on 2dcg; form Z-I; Hs 3zna --- dimer - 2 chains given [12]; idealized Z-DNA model; probably based on 2dcg; form Z-II; Hs Deoxyribonucleic Acid (DNA) 5'-CGCGAATTCGCG-3' and variants 1d30 2.4 dimer - 2 chains given [12]; 1 4'-6-diamidine-2-phenyl indole; 26 waters 1d75 2.8 dimer - 2 chains given [12]; 5'-CGCGAATT(+A)GCG-3'; 2 8-oxo- adenines and 67 waters Deoxyribonucleic Acid (DNA) 5'-CGTGAATTCACG-3' 1d28 2.7 dimer - 2 chains given [12]; 85 waters 1d29 2.5 dimer - 2 chains given [12]; 36 waters; solved by different group Deoxyribonucleic Acid (Oxytricha) 5'-GGGGTTTTGGGG-3' 1d59 2.50 tetramer (d4) - 4 chains given [12]; pre-release file Deoxyribonucleic Acid (DNA) 5'-CGCGCGTTTTCGCGCG-3' 1d16 2.1 dimer - 1 chain given [16]; 70 waters Deoxyribonucleic Acid (DNA) 5'-GGGGGGGGGGGGGGGG-3' 1dn7 --- dimer - 2 chains given [16]; model DNA Operator Cro (Phage Lambda) 5'-TATCACCGCGGGTGATA-3' DUP4cro 3.9 CA dsDNA + repressor (d2 + a2) - 12 chains given [17 + 66]; Glucocorticoid Receptor (Rattus rattus) 5'-CCAGAACATCGATGTTCTG-3' DUP1grd 2.9 dsDNA + receptor (d2 + a2) - 4 chains given [19 + 81]; fragment of protein (440 - 525); 4 Zns and waters; pre-release file TRP Repressor/Operator (Synthetic) 5'-TGTACTAGTTAACTAGTAC-3' DUP1tro 1.9 dsDNA + dimer (d2 + a2) - 8 chains given [19 + 107]; waters; pre-release file DNA Operator (Phage Lambda) 5'-AATACCACTGGCGGTGATAT-3' DUP1lmb 1.8 dsDNA + repressor (d2 + a2) - 4 chains given [20 + 92]; pre-release file DNA Operator OR1 (Phage 434) 5'-AAGTACAAACTTTCTTGTAT-3' DUP3cro 2.5 dsDNA + repressor (d2 + a2) - 4 chains given [20 + 71]; 25 waters DUP2or1 2.5 dsDNA + repressor (d2 + a2) - 4 chains given [20 + 69]; 44 waters Deoxyribonucleic Acid Poly-GA (DNA) 1d71 --- dimer - 2 chains given [47]; 23(GA)-G and complement; "nodule" DNA; pre-release file Deoxyribonucleic Acid (DNA) 171 bp 1dnn --- dimer - 2 chains given; model of 171 bp dsDNA DNA Polymerase I Klenow Fragment (Escherichia coli) (1dpi: 1dpi) 1dpi 2.8 CA 1 chain [605]; 1 Zn Dihydrofolate Reductase (Escherichia coli) (4dfr.A: 4dfr.A [3dfr] [8dfr]) {dfr} 4dfr 1.7 monomer - 2 chains given [159]; supersedes 2dfr; chain B pre- ferred for structural comparisons; resistant strain; 2 metho- trexates, 2 Cl-s, 1 Ca++, and 428 waters; K154E variant 5dfr 2.3 monomer [159]; apo; resistant strain; 3 Cl-s and 120 waters 6dfr 2.4 monomer [159]; resistant strain; 1 NADP+, 1 Ca++, and 72 waters 7dfr 2.5 monomer [159]; resistant strain; 1 folate, 1 NADP+, and 55 waters 1dra 1.9 monomer - 2 chains given [159]; D27E mutant; isozyme 1; metho- trexates, Cls, and waters; pre-release file 1drb 1.9 monomer - 2 chains given [159]; D27C mutant; isozyme 1; metho- trexates, Cls, and waters; pre-release file 3drc 1.9 monomer - 2 chains given [159]; D37N mutant; methotrexate, Cl, and waters; unliganded; pre-release file Dihydrofolate Reductase (Gallus gallus) (8dfr: 8dfr [3dfr] [4dfr.A]) {dfr} 8dfr 1.7 monomer [189]; 1 NADPH, 1 Ca++, and 122 waters 1dr1 2.2 monomer [189]; 1 NADP+, 1 1,2-dihydroxyproply-6-pterin, and waters; pre-release file 1dr2 2.2 monomer [189]; 1 oxidized thionicotinamide adenine dinucleotide phosphate, and waters; pre-release file 1dr3 2.3 monomer [189]; 1 oxidized thionicotinamide adenine dinucleotide phosphate, 1 1,2-dihydroxyproply-6-pterin, and waters; pre-release file 1dr4 2.4 monomer [189]; Cys 11 - modified by methyl Hg; 1 NADP+ and waters; pre-release file 1dr5 2.4 monomer [189]; Cys 11 - modified by methyl Hg; 1 NADP+, 1 1,2-dihydroxyproply-6-pterin, and waters; pre-release file 1dr6 2.4 monomer [189]; Cys 11 - modified by mercuric benzoate; 1 NADP+, 1 1,2-dihydroxyproply-6-pterin, and waters; pre-release file 1dr7 2.4 monomer [189]; Cys 11 - modified by mercuric benzoate; 1 NADP+ and waters; pre-release file Dihydrofolate Reductase (Homo sapiens) (1drf: 8dfr [3dfr] [4dfr.A]) {dfr} 1dhf 2.3 monomer - 2 chains given [186]; 2 folates and 116 waters 2dhf 2.3 monomer - 2 chains given [186]; 2 5-deazafolates and 116 waters 1drf 2.0 monomer [186]; recombinant form; 1 folate, 2 sulfates, and 249 waters Dihydrofolate Reductase (Lactobacillus casei) (3dfr: 3dfr [4dfr.A] [8dfr]) {dfr} 3dfr 1.7 monomer [162]; supersedes 1dfr; 1 NADPH, 1 methotrexate, and 264 waters Dihydrolipoamide Acetyltransferase (Bacillus stearothermophilus) (1pde: 1pde [1bbl]) 1pde NMR monomer? [43]; restrained minimized structure; pyruvate decarboxylase and dihydrolipoamide dehydrogenase binding domain; pre-release file Dihydrolipoamide Dehydrogenase (Azotobacter vinelandii) (3lad.A: 3lad.A [3grs] [2tpr.A] [1npx]) 3lad 2.2 dimer (a2) - 2 chains given [476]; 2 FADs and waters; pre-release file Dihydrolipoamide Succinyltransferase (Escherichia coli) (1bbl: 1bbl [1pde]) 1bal NMR monomer - 56 models given [46]; E3 binding domain - from 2-oxo- glutarate dehydrogenase multienzyme complex; pre-release file 1bbl NMR monomer [46]; energy minimized average; E3 binding domain - from 2-oxoglutarate dehydrogenase multienzyme complex; pre-release file E42 Protein Product of Gene E2A (Homo sapiens) (1hlh.A: 1hlh.A) 1hlh --- dimer? (a2) - 2 chains given [64]; helix-loop-helix motif; non- experimental model; pre-release file EcoRI Endonuclease (Escherichia coli) (1r1e.E: 1r1e.E) 1r1e 2.7 CA dimer + dsDNA (a2 + d2) - 2 chains given [276 + 13] EcoRV Endonuclease (Escherichia coli) (1rve.A: 1rve.A) 1rve 2.5 dimer (a2) - 2 chains given [245]; waters; pre-release file 2rve 3.0 dimer + dsDNA (a2 + d4) - 6 chains given [244 + 8]; DEL M1; 68 waters Eglin C (Hirudo medicinalis) (1cse.I: 1cse.I [2ci2.I]) {eglin} DUP1acb 2.0 inhibitor + alpha chymotrypsin - 2 chains given [70 + 245]; N33D variant; waters; preliminary file DUP1cse 1.2 inhibitor + protease subtilisin [71 + 274]; 2 Ca++s and 432 waters DUP1mee 2.0 inhibitor + mesentericopeptidase - 2 chains given [64 + 275]; part of seq missing; 2 Cas and 312 waters DUP1sbn 2.1 inhibitor + subtilisin Novo - 2 chains given [63 + 274]; L45R mutant; part of seq missing; 2 Ca's and 315 waters; pre-release file DUP2sec 1.8 inhibitor + protease subtilisin [71 + 274]; 3 Ca++s and 170 waters DUP1tec 2.2 inhibitor + protease thermitase [70 + 279]; N33D variant; 2 Ca++s, 1 Na+, and 208 waters DUP2tec 1.98 inhibitor + protease thermitase [70 + 279]; N33D variant; 5 mM Ca; 2 Ca++s, 1 Na+, and 224 waters DUP3tec 2.0 inhibitor + protease thermitase [70 + 279]; N33D variant; 100 mM Ca; 3 Ca++s and 130 waters Elastase, Human Leukocyte (Neutrophil) (Homo sapiens) (1hne.E: 1hne.E [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1tgn] [1ton] [2cp1] [3rp2.A] [3est] [1sgt]) {s_prot} 1hne 1.84 monomer + inhibitor [218 + 4]; 1 methoxysuccinyl-Ala-Ala-Pro- Ala-chloromethyl inhibitor; 225 waters 1ppf 1.8 monomer + ovomucoid inhibitor - 2 chains given [218 + 56]; NAGs, FUCs, Mans, Glcs, and waters; pre-release file 1ppg 2.3 monomer + inhibitor [218 + 5]; 1 methoxysuccinyl-Ala-Ala-Pro-Ala- chloromethyl inhibitor, NAGs, FUCs, Mans, Glcs, and waters; pre-release file Elastase (Pseudomonas aeruginosa) (1ezm: 1ezm [3tln]) 1ezm 1.5 monomer [301]; 1 Zn, 1 Ca, and 157 waters; pre-release file Elastase (Sus Scrofa) (3est: 3est [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1hne.E] [1tgn] [1ton] [2cp1] [3rp2.A] [1sgt]) {s_prot} 1est 2.5 monomer [240]; 1 sulfate S, 1 p-toluenesulfonyl derivative of serine, and 25 waters 2est 2.5 monomer + inhibitor [240 + 4]; 1 trifluoroacetyl-L-lysyl- L-alanyl-P-trifluoromethyl-phenylanilide, 1 sulfate, 45 waters 3est 1.65 monomer [240]; native; 1 Ca++, 2 sulfates, and 129 waters 4est 1.78 monomer + inhibitor - 2 chains given [240 + 5]; 1 peptide with 1,1-difluoro-N-phenylethyl acetamide, 1 Ca++, 1 sulfate, and 156 waters 5est 2.09 monomer + inhibitor - 2 chains given [240 + 3]; 1 carbobenz- oxy-alanyl-isoleucylboronic acid, 1 Ca++, 1 sulfate, and 202 waters 6est 1.8 monomer [240]; crystallized in 10% dimethylformamide with pH 5.3 acetate buffer; 3 DMFs, 1 Ca++, 1 sulfate, and 114 waters 7est 1.8 monomer + inhibitor [240 + 4]; 1 trifluoroacetyl-L-lysyl- L-alanyl-P-trifluoromethyl-phenylanilide; crystallized in 10% dimethylformamide with pH 5.3 acetate buffer; 5 DMFs, 1 Ca++, 1 sulfate, and 103 waters 8est 1.78 monomer [240]; 1 guanidinium isocuomarin, 1 sulfate, 1 Ca++, and 169 waters Elongation Factor TU (Escherichia coli B) (1etu: 1etu) {etu} 1efm 2.7 CA 1 chain [393]; trypsin modified; excised residues labeled EXC; 1 Mg and 1 GDP; C terminus S vs. G in 1etu 1etu 2.9 monomer [394]; domain I (part of molecule not included in data set); 1 GDP and 1 Mg; excised residues labeled EXC Endothiapepsin (Endothia parasitica) (4ape: 4ape [3psg] [1rne] [2apr] [1mpp]) {-2-174, 175-326: ac_prot} 4ape 2.1 monomer [330]; sequence numbering based on pepsin; 342 waters 1eed 2.0 monomer [330]; BOC, FOG, CHS, and waters; pre-release file 1er8 2.0 monomer + inhibitor H-77 [330 + 8]; 67 waters 2er0 3.0 monomer + inhibitor L364,099 [330 + 9] 2er6 2.0 monomer + inhibitor H-256 [330 + 7]; 321 waters 2er7 1.6 monomer + inhibitor H-261 [330 + 8]; 3 sulfates and 321 waters 2er9 2.2 monomer + inhibitor L363,564 [330 + 9]; 322 waters 3er3 2.0 monomer + inhibitor CP-71,362 [330 + 6]; 246 waters 3er5 1.8 monomer + inhibitor H-189 [330 + 10]; 1 statine and 223 waters 4er1 2.0 monomer + inhibitor PD125967 [330 + 4]; 260 waters 4er2 2.0 monomer + inhibitor pepstatin [330 + 6]; 3 sulfates and 343 waters 4er4 2.1 monomer + inhibitor H-142 [330 + 10]; 325 waters 5er1 2.0 monomer + inhibitor BW624 [330 + 6]; 330 waters 5er2 1.8 monomer + inhibitor CP-69,799 [330 + 6]; 246 waters Engrailed Homeodomain (Drosophila melanogaster) (1hdd.C: 2hoa) 1hdd 2.8 monomer + monomer + dsDNA - 4 chains given [61 + 21] Enolase (2-Phospho-D-Glycerate Hydrolase) (Saccharomyces cerevisiae) (4enl: 4enl) 3enl 2.25 dimer (a2) - 1 chain given [436]; supersedes 2enl; apo; 1 sulfate and 353 waters 4enl 1.9 dimer (a2) - 1 chain given [436]; holo; 1 Zn++, 1 sulfate, and 348 waters 5enl 2.2 dimer (a2) - 1 chain given [436]; 1 Ca++, 1 2-phospho-D- glyceric acid, and 355 waters 6enl 2.2 dimer (a2) - 1 chain given [436]; 1 Zn++, 1 phosphoglycolic acid, and 344 waters 7enl 2.2 dimer (a2) - 1 chain given [436]; 1 Mg++, 1 2-phospho-D- glyceric acid, and 347 waters Epidermal Growth Factor (Mus musculus) (1epg: 1epg) 1egf NMR monomer - 16 models given [53]; multiple models confuse some display programs; pre-release file 1epg NMR monomer [53]; pH 2; minimized mean structure; preferred for modeling use; pre-release file 1eph NMR monomer - 10 models given [53]; pH 2; multiple models confuse some display programs; pre-release file 1epi NMR monomer [53]; pH 6.8; minimized mean structure; pre-release file 1epj NMR monomer - 5 models given [53]; pH 6.8; multiple models confuse some display programs; pre-release file Erabutoxin (Laticauda semifasciata) (3ebx: 3ebx [1cdt.A] [1nbt.A] [2abx.A] [2ctx]) {tox} 1nxb 1.38 monomer [62]; B; H6Q and Q7H 3ebx 1.4 monomer [62]; B; supersedes 2ebx; 1 sulfate and 111 waters 5ebx 2.0 monomer [62]; A; H62N; 1 sulfate and 62 waters 6ebx 1.7 dimer (a2) - 2 chains given [62]; B; 1 SCN- and 97 waters ET-1 (Endothelin?) (Synthetic) (1edp: 1edp) 1edp NMR monomer [17]; minimized best conformer; pre-release file Human Muscle Fatty Acid Binding Protein (Homo sapiens) (2hmb: 2hmb [1ifb]) 2hmb 2.1 monomer [131]; Oxy, FAT, and waters; pre-release file Intestinal Fatty Acid Binding Protein (Rattus rattus) (1ifb: [2hmb]) 1ifb 1.96 monomer [131]; apo; 52 waters 2ifb 2.0 monomer [131]; holo; 1 palmitic acid and 61 waters 1ifc 1.19 monomer [131]; apo, form 2; 52 waters; pre-release file Felix (designed protein) (3flx: 3flx) 1flx --- monomer [79]; model; set disulfides and helix distance 3flx --- monomer [79]; model; modeled after hemerythrin Ferredoxin (Cyanobacterium anabaena) (1fxa.A: 1fxi.A) 1fxa 2.5 monomer - 2 chains given [98]; 2 Fe2-S2 clusters and 234 waters Ferredoxin (Azotobacter vinelandii) (4fd1: 4fd1 [1fdx]) {ferredox} 4fd1 1.9 monomer [106]; supersedes 3fd1; 1 Fe4-S4 and 1 Fe3-S4; 21 waters 1fd2 1.9 monomer [106]; C20A mutant; 1 Fe4-S4 and 1 Fe3-S4; 31 waters 2fd2 1.9 monomer [106]; C24A mutant; 1 Fe4-S4 and 1 Fe3-S4; 30 waters 1fer 2.3 monomer [106]; pH 6.5; 1 Fe4-S4, 1 Fe3-S4, and waters; pre-release file Ferredoxin (Bacillus thermoproteolyticus) (2fxb: 2fxb [1fxd]) {ferredox} 2fxb 2.3 monomer [81]; supersedes 1fxb; 1 Fe4-S4 and 59 waters Ferredoxin (Peptococcus aerogenes) (1fdx: 1fdx [4fd1]) {ferredox} 1fdx 2.0 monomer [54]; 2 (Fe4-S4)s Ferredoxin (Spirulina platensis) (3fxc: 1fxi.A) {fxc} 3fxc 2.5 monomer [98]; supersedes 1fxc; 1 (Fe2-S2) Ferredoxin I (Aphanothece sacrum) (1fxi.A: 1fxi.A) 1fxi 2.2 monomer - 4 chains given [96]; 4(Fe2-S2)s and 158 waters Ferredoxin II (Desulfovibrio gigas) (1fxd: 1fxd [2fxb]) 1fxd 1.7 monomer [58]; waters; pre-release file Ferredoxin NADP+ Oxidoreductase (Spinacia oleracea) (1fnr: 1fnr) 1fnr 2.2 monomer [314]; 1 FAD 2fnr 3.0 monomer [314]; 1 FAD and 1 2'-phospho-5'-AMP Ferritin (Homo sapiens) (1fha: 1fha) 1fha 2.4 24-mer - 1 chain given [183]; K86Q mutant; 1 Fe, 2 Cas, and 20 waters Fibroblast Growth Factor (Bos taurus) (1bar.A: 2fgf) 1bar 2.7 dimer? (a2) - 2 chains given [140]; C47A and H93G mutant; acidic; 36 waters; pre-release file Fibroblast Growth Factor (Homo sapiens) (2fgf: 2fgf) 1bas 1.9 monomer [154]; C70S and C88S mutant; basic; 240 waters; pre-release file 2fgf 1.77 monomer [146]; expressed in E. coli; 3 sulfates and 67 waters 3fgf 1.6 monomer [146]; expressed in S. cerevisiae; C69 has bonded beta-mercaptoethanol; 1 sulfate and 70 waters Fibrinopeptide A (Homo sapiens) (1fpa: 1fpa) 1fpa NMR monomer? [11]; peptide fragment; pre-release file; display of protein seems to be incorrect 2fpa NMR monomer? [11]; peptide fragment; G12V mutant; pre-release file; display of protein seems to be incorrect FIS Protein - Factor for Inversion Stimulation (Escherichia coli) (1fia.A: 1fia.A) 1fia 2.0 dimer - 2 chains given [98]; N-terminus poorly defined - residues omitted; 82 waters; pre-release file 3fis 2.3 dimer - 2 chains given [98]; 29 waters; pre-release file 4fis 2.3 dimer - 2 chains given [98]; R89C mutant; 32 waters; pre-release file FK506 Binding Protein (Homo sapiens) (1fkf: 1fkf) 1fkb 1.7 monomer [108]; recombinant form; 1 rapamycin and 133 waters; pre-release file 1fkf 1.7 monomer [107]; 1 FK506 immunosuppressant and 79 waters 1fkr NMR monomer - 20 models given [107]; recombinant form; multiple models confuse some display programs; pre-release file 1fks NMR monomer [107]; minimized average, excluding electrostatics interactions; recombinant form; pre-release file 1fkt NMR monomer [107]; minimized average, including electrostatics interactions; recombinant form; pre-release file Flavocytochrome B2 (Saccharomyces cerevisiae) (1fcb.A,1-99: 1fcb.A [3b5c]; 1fcb.A,100-511: 1fcb.A [1gox]) {1-99: cytb} {100-511: barrel} 1fcb 2.4 tetramer (a4) - 2 chains given [511]; 1 protoporphyrin IX with Fe++, 2 FMNs, 1 pyruvic acid, and 283 waters Flavodoxin (Anabaena 7120) (1flv: 1ofv [1fx1] [2fcr] [4fxn]) 1flv 2.0 monomer? [168]; FMN and waters; pre-release file Flavodoxin (Anacystis nidulans) (1ofv: 1ofv [1fx1] [2fcr] [2fx2]) 1ofv 1.7 monomer? [169]; oxidized; FMN and waters; pre-release file Flavodoxin (Chondrus crispus) (2fcr: 2fcr [1ofv] [1fx1] [4fxn]) 2fcr 1.8 monomer [173]; oxidized; 1 FMN and 110 waters Flavodoxin (Clostridium MP) (4fxn: 4fxn [1fx1] [1ofv] [2fcr]) {nbd} 3fxn 1.9 monomer [138]; oxidized form; supersedes 1fxn; 1 FMN 4fxn 1.8 monomer [138]; semiquinone form; 1 FMN Flavodoxin (Desulfovibrio vulgaris) (1fx1: 1fx1 [1ofv] [2fcr] [4fxn]) {nbd} 1fx1 2.0 monomer [148]; 1 FMN 2fx2 1.9 monomer [147]; 4 residues differ from 1fx1; 1 FMN and 130 waters; pre-release file 3fx2 1.9 monomer [147]; seq as 2fx2; low temp (-150C); oxidized; 1 FMN and 253 waters; pre-release file 4fx2 1.9 monomer [147]; seq as 2fx2; low temp (-150C); reduced; 1 FMN and 226 waters; pre-release file 5fx2 1.9 monomer [147]; seq as 2fx2; low temp (-150C); fully reduced (hydroquinone); 1 FMN and 244 waters; pre-release file Foot and Mouth Disease Virus (Hampster) (1bbt.1: 1bbt.1) (1bbt.2: 1bbt.2 [1tme.2] [2plv.2]) (1bbt.3: 1bbt.3 [2mev.3] [1tme.3] [2plv.3]) (1bbt.4: 1bbt.4 [1tme.4]) 1bbt 2.6 ?mer - 4 chains given [213, 218, 220, + 85]; pre-release file Fructose-1,6-Bisphosphatase (Sus scrofa) (5fbp.A: 5fbp.A) 1fbc 2.7 tetramer (a4) - 2 chains given [329 + 331]; 2 2,5-anhydro- mannitol-1,6-bis-phosphate, 2 Mgs, and 185 waters; pre-release file 1fbd 2.9 tetramer (a4) - 2 chains given [329 + 331]; 2 2,5-anhydro- glucitol-1,6-bis-phosphate and 4 Mns; pre-release file 1fbe 2.9 tetramer (a4) - 2 chains given [329 + 331]; 2 2,5-anhydro- glucitol-1,6-bis-phosphate and 4 Zns; pre-release file 1fbf 2.6 tetramer (a4) - 2 chains given [329 + 331]; 2 2,5-anhydro- glucitol-1,6-bis-phosphate and 2 Mgs; pre-release file 1fbg 3.0 tetramer (a4) - 2 chains given [329 + 331]; 2 2,5-anhydro- mannitol-1,6-bis-phosphate and 2 Mns; pre-release file 1fbh 2.5 tetramer (a4) - 2 chains given [329 + 330]; 2 fructose-1,6- bisphosphate and waters; pre-release file 1fbp 2.5 tetramer - 2 chains given [335]; 2 fructose-6-phosphates, 2 AMPs, and 2 Mgs 2fbp 2.8 tetramer - 2 chains given [335] 3fbp 2.8 tetramer - 2 chains given [335]; 2 fructose-6-phosphates 4fbp 2.5 tetramer - 4 chains given [335]; 4 AMPs and 348 waters 5fbp 2.1 tetramer - 2 chains given [335]; 3 fructose-6-phosphates and 308 waters Fructose-1,6-Bisphosphate Aldolase (Drosophila melanogaster, strain sevelen) (1fba.A: 1ald) 1fba 1.9 tetramer (a4) - 4 chains given [361]; 1816 waters; pre-release file D-Galactose/D-Glucose Binding Protein (Escherichia coli B}R) (2gbp: 2gbp [1dri]) {binding} 2gbp 1.9 monomer [309]; 1 beta-D-glucose, 1 Ca++, and 214 waters Galactose Binding Protein (Salmonella typhimurium, strain lt2) (3gbp: 2gbp [1dri]) 3gbp 2.4 monomer [307]; supersedes 1gbp; 1 glucose, 1 Ca++, and 318 waters Gamma Delta Resolvase (Escherichia coli) (1rsl.A: 1rsl.A) 1rsl 2.3 CA monomer? - 3 chains given [140]; catalytic domain only GCN4 Leucine Zipper (Saccharomyces cerevisiae) (2zta.A: 2zta.A) 2zta 1.8 dimer (a2) - 2 chains given [34]; 52 waters Gene 5 DNA Binding Protein (Filamentous bacteriophage FD M13) (2gn5: 2gn5) {gn5} 2gn5 2.3 dimer (a2) - 1 chain given [87]; 12 waters Glucagon (Sus scrofa) (1gcn: 1gcn) 1gcn 3.0 trimer in crystal (a3) - 1 chain given [29]; monomer in solution; high temperature factors; presumed to be in crystalline configuration on the receptor Glucoamylase (Aspergillus awamori, var. X100) (1gly: 1gly) 1gly 2.2 monomer? [458]; 2 Asn residues have carbohydrate chain attached; 6 Sers and 4 Thrs are mannosylated; pre-release file Glucocorticoid Receptor (Rattus rattus) (1grd.A: 1grd.A) 1grd 2.9 dimer + dsDNA (a2 + d2) - 4 chains given [81 + 19]; fragment of protein (440 - 525); 4 Zns and waters; pre-release file Glucose Oxidase (Aspergillus niger) (1gal: 1gal) 1gal 2.3 monomer? [583]; FAD, NAGs, MANs, and waters; pre-release file Glucose Permease (Bacillus subtilis) (1gpr: 1gpr [1f3g]) 1gpr 1.9 monomer [162]; waters; pre-release file D-Glucose 6-Phosphate Isomerase (Sus scrofa) (1pgi: ???) 1pgi 3.5 CA dimer (a2) - 1 chain given [514]; all residues UNK Glutamine Synthase (Salmonella typhimurium) (2gls.A: 2gls.A) {gls} 2gls 3.5 dodecamer (a12) - 12 chains given [469]; 24 Mn++s and 36 waters Glutaminyl-tRNA Synthetase (Escherichia coli) (1gsg.P: 1gsg.P) 1gsg 2.8 CA monomer + substrate tRNA (a + s) - 2 chains given [553 + 75] Glutaredoxin (Bacteriophage T4) (1aaz.A: 1aaz.A) 1aba 1.45 monomer [87]; V15G and Y16P mutant; MES and waters; pre-release file 1aaz 2.0 monomer? - 2 chains given [87]; 2 Cds and 222 waters; pre-release file Glutaredoxin (Escherichia coli, strain n4830p/AHOB1) (1ego: 1ego) 1ego NMR monomer - 20 models given [85]; oxidized; multiple models confuse some display programs; pre-release file 1egr NMR monomer - 20 models given [85]; reduced; multiple models confuse some display programs; pre-release file Glutathione Peroxidase (Bos taurus) (1gp1.A: 1gp1.A) {gp1} 1gp1 2.0 tetramer (a4) - 2 chains given [198]; 2 seleninic acids and 185 waters; difficult to make tetramer which looks correct Glutathione Reductase (Homo sapiens) (3grs: 3grs [1npx] [3lad.A] [2tpr.A]) {18-161, 186-294: fad_nadh} 3grs 1.54 dimer (a2) - 1 chain given [478]; oxidized; supersedes 2grs; 1 FAD, 1 phosphate, and 523 waters 4gr1 2.4 dimer (a2) - 1 chain given [478]; oxidized; inhibitor, retro- GSSG; 1 FAD, 1 phosphate, and 514 waters Glutathione S-Transferase (Rattus rattus) (1gst.A: 1gst.A) 1gst 2.2 dimer + substrate (a2 + s2) - 4 chains given [217 + 3]; isoenzyme 3-3; 473 waters; pre-release file D-Glyceraldehyde-3-Phosphate Dehydrogenase (Bacillus stearothermophilus) (1gd1.O: 1gd1.O) {nbd} 1gd1 1.8 tetramer (a4) - 4 chains given [334]; holo; 4 NADs, 8 sulfates, and 668 waters 2gd1 2.5 tetramer (a4) - 4 chains given [334]; apo; 8 sulfates and 504 waters D-Glyceraldehyde-3-Phosphate Dehydrogenase (Homarus americanus) (4gpd.1: 1gd1.O) {nbd} 1gpd 2.9 tetramer (a4) - 2 chains given [334]; 2 NADs and 4 phosphates 4gpd 2.8 tetramer (a4) - 4 chains given [333]; apo; supersedes 2gpd; 122 waters D-Glyceraldehyde-3-Phosphate Dehydrogenase (Homo sapiens) (3gpd.G: 1gd1.O) {nbd} 3gpd 3.5 tetramer (a4) - 2 chains given [334]; 2 NADs and 4 phosphates D-Glyceraldehyde-3-Phosphate Dehydrogenase (Trypanosoma brucei brucei) (1gga.A: 1gd1.O) 1gga 3.2 tetramer (a4) - 6 chains given [358]; holo; use chains O, P, Q, and R for complete tetramer; sulfates and NADs; pre-release file Glycinamide Ribonucleotide Transformylase (Escherichia coli K12) (1grc.A: 1grc.A) 1grc 3.0 dimer? (a2) - 2 chains given [209]; phosphates; pre-release file Glycogen Phosphorylase (Oryctolagus cuniculus) (1gpb: 1gpb) 1abb 2.8 tetramer (a4) - 4 chains given [828]; 4 PDPs, 4 sulfates, and 4 IMPs; pre-release file 1gpa 2.9 tetramer (a4) - 4 chains given [842]; A: R state; 4 pyridoxyl 5'-phosphates, 4 phosphoryl groups bonded to S14, and 8 sulfates 1gpb 1.9 tetramer (a4) - 1 chain given [842]; B: T state; 1 pyridoxyl 5'-phosphate and 691 waters 2gpb 2.3 tetramer (a4) - 1 chain given [842]; B: T state; 1 pyridoxyl 5'-phosphate, 1 alpha-D-glucose and 575 waters 3gpb 2.3 tetramer (a4) - 1 chain given [842]; B: T state; 1 pyridoxyl 5'-phosphate, 2 alpha-D-glucose-1-phosphates and 604 waters 4gpb 2.3 tetramer (a4) - 1 chain given [842]; B: T state; 1 pyridoxyl 5'-phosphate, 2 2-fluoro-2-deoxy-alpha-D-glucose-1-phosphates and 604 waters 5gpb 2.3 tetramer (a4) - 1 chain given [842]; B: T state; 1 pyridoxyl 5'-phosphate, 2 alpha-D-glucose-1-methylene-phosphates, 5 glucoses (from maltohexaose), and 595 waters 6gpb 2.86 tetramer (a4) - 1 chain given [842]; B: T state; 1 pyridoxyl 5'-phosphate, 1 heptulose 2-phosphate, 5 glucoses (from maltoheptaose), 2 AMPs, and 608 waters 7gpb 2.9 tetramer (a4) - 4 chains given [842]; B: R state; 4 pyridoxyl 5'-phosphates, 7 sulfates, and 4 AMPs 8gpb 2.2 tetramer (a4) - 1 chain given [842]; B: T state; 1 pyridoxyl 5'-phosphate, 2 AMPs, and 640 waters 9gpb 2.9 tetramer (a4) - 4 chains given [842]; B: R state; 4 pyridoxyl 5'-phosphate and 12 sulfates 1pyg 2.87 tetramer (a4) - 4 chains given [842]; pyridoxyl-5'-phosphate derivative; I380L; pre-release file Glycolate Oxidase (Spinacia oleracea) (1gox: 1gox [1fcb.A,100-511]) {barrel} 1gox 2.0 octamer (a8) or tetramer (a4) (in equilibrium) - 1 chain given [369]; 1 FMN and 298 waters Gramicidin A (Bacillus brevis) (1gma.A: 1gma.A) 1gma 0.86 dimer (a2) - 2 chains given [17]; several amino acids are in D config; 2 ethanolamines, 14 ethanols, and 2 waters Granulocyte-Macrophage Colony-Stimulating Factor (Homo sapiens)' (1gmf.A: 1gmf.A) 1gmf 2.4 monomer - 2 chains given [119]; pre-release file Human Growth Hormone (Homo sapiens) (2hhr.A: 2hhr.A) 2hhr 2.8 CA monomer + receptor domain (a + b + b) - 3 chains given [190 + 203]; pre-release file Human Growth Hormone Receptor (Homo sapiens) (2hhr.B: 2hhr.B) DUP2hhr 2.8 CA 2 monomers + ligand (b + b + a) - 3 chains given [203 + 190]; pre-release file Guanylate Kinase (Saccharomyces cerevisiae) (1gky: 1gky) 1gky 2.0 monomer [186]; 1 GMP, 1 sulfate, and 173 waters; pre-release file Haloalkane Dehalogenase (Xanthobacter autotrophicus gj10) (2had: 2had) 2had 1.9 monomer? [310]; 258 waters Hannuka Factor (Homo sapiens) (1hf1: 1hf1 [{1dwc.A 1dwc.B}] [2cga.A] [1hne.E] [1tgn] [1ton] [2cp1] [3rp2.A] [3est] [1sgt]) 1hf1 --- monomer? - 1 chain [234]; model Heat-Labile Enterotoxin (Escherichia coli) (1lts.A: 1lts.A) (1lts.C: 1lts.C) (1lts.D: 1lts.D) 1lts 1.95 hexamer (a/a + b5) - 7 chains given [185 + 41 + 103]; chain A is cut into two pieces; waters; pre-release file 1ltt 2.3 hexamer (a/a + b5) - 7 chains given [185 + 41 + 103]; chain A is cut into two pieces; 5 lactoses and waters; pre-release file Heat Shock Cognate Protein (Bos taurus) (1hsc: 1hsc) 1hsc 2.2 CA monomer [385]; N-terminal fragment Hemagglutinin (Influenza virus, 1968 X.31 strain) (1hgf.A: 1hgf.A) {hmg-1} (1hgf.B: 1hgf.B) {hmg-2} bromelain digested (missing hydrophobic anchor) 1hgd 2.7 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; G135R HA1 mutant; 18 NAGs, 3 alpha-D-mannoses, and 69 TIPs; pre-release file 1hge 2.6 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; G135R HA1 mutant; 1 alpha-2-O-methyl-5-N-acetyl-neuraminic acid 18 NAGs, 3 alpha-D-mannoses, and 69 TIPs; pre-release file 1hgf 2.6 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; 18 NAGs, 3 alpha-D-mannoses; pre-release file 1hgg 2.9 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; 1 alpha- 2,3-sialyllactose, 18 NAGs, 3 alpha-D-mannoses; pre-release file 1hgh 2.7 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; 1 alpha- 2-O-(4'-benzylamidocarboxybutyl)-5-N-acetylneuraminic acid, 18 NAGs, 3 alpha-D-mannoses; pre-release file 1hgi 2.7 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; 1 4-O- acetyl-alpha-2-O-methyl-5-N-acetyl-neuraminic acid, 18 NAGs, 3 alpha-D-mannoses; pre-release file 1hgj 2.7 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; 1 9-amino- 9-deoxy-alpha-2-O-methyl-5-N-acetyl-neuraminic acid, 18 NAGs, 3 alpha-D-mannoses; pre-release file 2hmg 3.0 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; G146D mutant; supersedes 1hmg; 18 NAGs, 4 alpha-D-mannoses, and 33 waters 3hmg 2.9 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; L226Q mutant; 18 NAGs, 3 alpha-D-mannoses, and 33 waters 4hmg 3.0 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; L226Q mutant; 18 NAGs, 3 alpha-D-mannoses, 3 sialic acids, and 33 waters 5hmg 3.2 trimer of dimers (3[ab]) - 6 chains given [328 + 175]; D112G HA2 mutant; 18 NAGs, 3 alpha-D-mannoses, 3 sialic acids, and 33 waters Hemerythrin (Siphonosoma species) (1hr3.A: ???) 1hr3 5.5 CA trimer (a3) - 3 chains given [118]; all residues UNK; 3 mono- azido-mu-oxo-diirons Hemerythrin (Themiste dyscritum) (2hmq.A: 2hmq.A [2mhr]) {hmr} 1hmd 2.0 octamer (a8) - 4 chains given [113]; two chains each from two different octamers; deoxy; S64 is acetylated; 4 mu-oxo-diirons and 293 waters 1hmo 2.0 octamer (a8) - 4 chains given [113]; two chains each from two different octamers; oxy; S64 is acetylated; 4 dioxygens, 4 mu- oxo-diirons and 293 waters 2hmq 1.66 octamer (a8) - 4 chains given [113]; supersedes 1hmq; two chains each from two different octamers; A64 acetylated; met; residue 21 modeled both as V and I; 4 mu-oxo-diirons and 293 waters; 2hmz 1.66 octamer (a8) - 4 chains given [113]; supersedes 1hmz; two chains each from two different octamers; A64 acetylated; azidomet; residue 21 modeled both as V and I; 4 monoazido-mu-oxo-diirons and 282 waters Hemerythrin B (Phascolopsis gouldii) (1hrb: 2hmq.A [2mhr]) 1hrb 5.5 CA monomer [113]; 2 Fe+++s Hemocyanin (Panuliris interruptus) (1hcy: 1hcy) 1hc1 3.2 hexamer (a6) - 1 chain given [657]; subunit 1; Cus and waters; pre-release file 1hc2 3.2 hexamer (a6) - 1 chain given [657]; subunit 2; Cus and waters; pre-release file 1hc3 3.2 hexamer (a6) - 1 chain given [657]; subunit 3; Cus and waters; pre-release file 1hc4 3.2 hexamer (a6) - 1 chain given [657]; subunit 4; Cus and waters; pre-release file 1hc5 3.2 hexamer (a6) - 1 chain given [657]; subunit 5; Cus and waters; pre-release file 1hc6 3.2 hexamer (a6) - 1 chain given [657]; subunit 6; Cus and waters; pre-release file 1hcy 3.2 hexamer (a6) - 1 chain given [657]; deoxygenated, symmetrized; Cus and waters; pre-release file Hemoglobin (Equus caballus) (2mhb.A: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) (2mhb.B: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) {globin} 2dhb 2.8 tetramer (a2b2) - 2 chains given [141 + 146]; deoxy; supersedes 1dhb; 2 protoporphyrin IXs with Fe++ and 2 waters; difficult to make tetramer which looks correct; chain A: res 63, 65 are A, G vs. G, A in 2mhb; chain B: res 111 - 114 ALVV vs. VVVL in 2mhb 2mhb 2.0 tetramer (a2b2) - 2 chains given [141 + 146]; supersedes 1mhb; aquo met; 2 protoporphyrin IXs with Fe+++ and 2 HOHs Hemoglobin (Glycera dibranchiata) (2hbg: 2hbg [2hhb.A] [1pbx.B] [2lhb] [1mba] [1sdh.A]) 1hbg 1.5 monomer - 1 chain given [147]; 1 protoporphyrin IX with Fe++ and CO and 155 waters 2hbg 1.5 monomer - 1 chain given [147]; 1 protoporphyrin IX with Fe++ and 146 waters Hemoglobin (Homo sapiens) (2hhb.A: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) {globin} (2hhb.B: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) {globin} 1bab 1.5 tetramer (a2b2) - 4 chains given [143 + 146]; A chain: V1E + acetylated 0 Met variant (Thionville); 4 protoporphyrin IXs with Fe, 2 sulfates, and waters; pre-release file 1bbb 1.7 tetramer (a2b2) - 4 chains given [141 + 146]; carbonmonoxy; 4 protoporphyrin IXs with Fe and waters; pre-release file 1cmy 3.0 tetramer (a2b2) - 4 chains given [141 + 146]; carbonmonoxy; 4 protoporphyrin IXs with Fe; pre-release file 1coh 2.9 tetramer (a2b2) - 4 chains given [141 + 146]; T state; 2 proto- porphyrin IXs with Co++, 2 protoporphyrin IXs with Fe++ and CO, and 200 waters 1dxt 1.8 tetramer (a2b2) - 4 chains given [141 + 147]; recombinant B chain with N-terminal Met; 4 protoporphyrin IXs with Fe and waters; pre-release file 1dxu 1.8 tetramer (a2b2) - 4 chains given [141 + 147]; recombinant B chain with V1M mutation; 4 protoporphyrin IXs with Fe and waters; pre-release file 1dxv 1.8 tetramer (a2b2) - 4 chains given [141 + 147]; recombinant B chain with V1A mutation; 4 protoporphyrin IXs with Fe, sulfates, and waters; pre-release file 1ham 2.8 tetramer (a2b2) - 4 chains given [141 + 146]; Aalborg variant, beta: G72R mutant; alpha-met, beta-deoxy; 4 protoporphyrin IXs with Fe and DPG; pre-release file 1hba 2.1 tetramer (a2b2) - 4 chains given [141 + 146]; Rothschild variant, beta: W37R mutant; deoxy; 4 protoporphyrin IXs with Fe, Cls, and waters; pre-release file 1hbb 1.9 tetramer (a2b2) - 4 chains given [141 + 146]; deoxy, low salt, 100 mm Cl; deoxy; 4 protoporphyrin IXs with Fe and waters; pre-release file 1hbs 3.0 tetramer (a2b2) - 8 chains given [141 + 146]; deoxy; chain 2: E6V mutant = sickle cell; 8 protoporphyrin IXs with Fe++ 1hco 2.7 tetramer (a2b2) - 2 chains given [141 + 146]; carbonmonoxy; 2 protoporphyrin IXs with Fe++ 2hco 2.7 tetramer (a2b2) - 2 chains given [141 + 146]; carbonmonoxy; energy minimized; 2 protoporphyrin IXs with Fe++ 2hhb 1.74 tetramer (a2b2) - 4 chains given [141 + 146]; deoxy; supersedes 1hhb; "best estimate of coordinates"; 4 protoporphyrin IXs with Fe++, 2 phosphates, and 221 waters 3hhb 1.74 tetramer (a2b2) - 2 chains given [141 + 146]; deoxy; supersedes 1hhb; "symmetry averaged"; 2 protoporphyrin IXs with Fe++, 1 phosphate, and 54 waters 4hhb 1.74 tetramer (a2b2) - 4 chains given [141 + 146]; deoxy; supersedes 1hhb; "unrestrained refinement"; 4 protoporphyrin IXs with Fe++, 2 phosphates, and 223 waters 1hho 2.1 tetramer (a2b2) - 2 chains given [141 + 146]; A; oxy; 2 proto- porphyrin IXs with Fe++, 1 phosphate, and 109 waters 1nih 2.6 tetramer (a2b2) - 4 chains given [141 + 146]; T state; 2 alpha- chain protoporphyrin IXs with Ni(II), 2 beta-chain protoporphyrin IXs with Fe++ and CO, 1 inositol hexaphosphate, and 52 waters 1thb 1.5 tetramer (a2b2) - 4 chains given [141 + 146]; T state; partially oxygenated; 4 protoporphyrin IXs with Fe++, 1 inositol hexaphos- phate, and 314 waters Hemoglobin F (Fetal) (Homo sapiens) (1fdh.A: see 2hhb.A) (1fdh.G: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) {globin} 1fdh 2.5 tetramer (a2b2) - 2 chains given [141 + 147]; deoxy; 2 proto- porphyrin IXs with Fe Hemoglobin S (Sickle Cell) (Odocoileus virginianus) (1hds.A: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) (1hds.B: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) 1hds 1.98 tetramer (a2b2) - 4 chains given [141 + 145]; 4 protoporphyrin IXs with Fe Hemoglobin (Pagothenia bernacchii) (1pbx.A: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) (1pbx.B: 1pbx.B [2hhb.A] [2hbg] [2lhb] [1mba] [1sdh.A]) 1pbx 2.5 tetramer(a2b2) - 2 chains given [142 + 146]; carbonmonoxy; 2 protoporphyrin IXs with Fe and CO and 28 waters Hemoglobin (Scapharca inaequivalvis) (1sdh.A: 1sdh.A [2hhb.A] [1pbx.B] [2hbg] [2lhb] [1mba]) 1sdh 2.4 dimer (a2) - 2 chains given [146]; carbonmonoxy; 2 protopor- phyrin IXs with Fe++ and CO and 214 waters 2sdh 2.4 dimer (a2) - 2 chains given [146]; deoxy; 2 protoporphyrin IXs with Fe++ and 155 waters Hemoglobin (Urechis caupo) (1ith.A: 1ith.A) 1ith 2.5 tetramer (a4) - 2 chains given [142]; pre-release file Hemoglobin III (Erythrocruorin) (Chironomous Thummi Thummi) (1ecd: 1ecd) {globin} 1eca 1.4 monomer [136]; aquo met; 1 protoporphyrin IX with Fe+++ and H2O and 94 waters 1ecd 1.4 monomer [136]; deoxy; 1 protoporphyrin IX with Fe++ and H2O and 94 waters 1ecn 1.4 monomer [136]; cyano met; 1 protoporphyrin IX with Fe+++ and CN and 94 waters 1eco 1.4 monomer [136]; carbon monoxy; 1 protoporphyrin IX with Fe++ and CO and 94 waters Hemoglobin V (Petromyzon marinus) (2lhb: 2lhb [2hhb.A] [1pbx.B] [2hbg] [1mba] [1sdh.A]) {globin} 2lhb 2.0 monomer or dimer (a1 or a2) - 1 chain given [149]; Hs added by computer; 1 protoporphyrin IX with Fe+++ and CN and 215 waters Delta Hemolysin (Staphylococcus aureus) (1dhl.A: 1dhl.A) 1dhl --- dimer (a2) - 2 chains given [26]; non-experimental model 2dhl --- dimer (a2) - 2 chains given [26]; non-experimental model 3dhl --- dimer (a2) - 2 chains given [26]; non-experimental model Hexokinase A (Saccharomyces cerevisiae) (1hkg: 2yhx) 1hkg 3.5 monomer [457]; complex with glucose; many UNK residues Hexokinase B (Saccharomyces cerevisiae) (2yhx: 2yhx) 2yhx 2.1 probably multimer - 1 chain given [457]; supersedes 1yhx; 1 orthotoluoylglucosamine; many residues UNK High Potential Iron Protein (HIPIP) (Chromatium vinosum, strain D) (1hip: 1hip) {hip} 1hip 2.0 monomer [85]; 1 Fe4-S4 cluster and 144 waters High Potential Iron Protein (HIPIP) (Ectothiorhodospira halophila) (2hip.A: 2hip.A) 2hip 2.5 monomer - 2 chains given [72]; 2 Fe4-S4 clusters and 104 waters Hirudin (Hirudo medicinalis) (5hir: 5hir) 1hic NMR monomer - 20 models given [51]; residues 1 - 51 only; multiple models confuse some display programs; pre-release file 2hir NMR monomer - 32 models given [65]; wt; multiple models confuse some display programs 4hir NMR monomer - 32 models given [65]; K47E mutant; multiple models confuse some display programs 5hir NMR monomer [65]; energy-minimized average structure 6hir NMR monomer [65]; K47E mutant; energy-minimized average structure DUP1htc 2.3 CA monomer + human alpha-thrombin [65 + 291]; 1:1 multimeric; variant 2, K47; pre-release file Hirudin (Homo sapiens) (1hrg: same as residues 56-65 of 5hir) 1hrg NMR monomer [11]; C-terminal fragment; acetylated; pre-release file Histidine-Containing Phosphocarrier Protein (Bacillus subtilis) (2hpr: 2hpr) 1hid NMR monomer? [87]; minimized average structure; V50M and C82S variant; pre-release file 2hpr 2.9 monomer? [87]; 1 O bound to Cys 83, 1 sulfate, and 89 waters Human Class I Histocompatibility Antigen A2/A2.1 (Homo sapiens) (3hla.A: 1vaa.A) {1-90, 91-182: hla_a2} {183-270: igb} 1hla 3.5 CA monomer + beta-2-microglobulin antigen (a + b) - 2 chains given [270 + 97]; A2 3hla 2.6 monomer + beta-2-microglobulin antigen (a + b) - 2 chains given [270 + 99]; 46 waters; A2.1; 2 additional residues at C terminus of B chain Human Class I Histocompatibility Antigen AW 68.1 (Homo sapiens) (2hla.A: 1vaa.A) membrane anchor cleaved off with papain 2hla 2.6 monomer + beta-2-microglobulin antigen (a + b) - 2 chains given [270 + 99]; 10 waters Human Class I Histocompatibility Antigen B*2705 (Homo sapiens) (1hsa.A: 1vaa.A) 1hsa 2.1 monomer + beta-2-microglobulin antigen + peptide (a + b + c) - 6 chains given [276 + 99 + 9]; 440 waters Mouse Class I Histocompatibility Antigen H-2K(B) (Mus musculus) (1vaa.A: 1vaa.A) (1vaa.B: 1hsa.B) 1mha 2.8 dimer + peptide (ab + p) - 6 chains given [270 + 99 + 8]; A chain: 4 fewer residues at C terminus; pre-release file 1vaa 2.3 dimer + VSV peptide (ab + p) - 3 chains given [274 + 99 + 8]; waters; pre-release file 1vab 2.5 dimer + Sendai virus peptide (ab + p) - 3 chains given [274 + 99 + 8]; waters; pre-release file HIV-1 MN Nucleocapsid Protein (HIV I, strain MN) (1aaf: 1aaf) 1aaf NMR monomer - 20 models given [55]; 2 Zn; pre-release file HIV-1 P7 Nucleocapsid Protein (HIV I) ({1ncp.N 1ncp.C}: 1aaf) 1ncp NMR monomer - 2 models with 1 domain each given [17 + 18]; restrained minimized average structure; pre-release file HIV-1 Protease (HIV I) (5hvp.A: 5hvp.A [1phv.A]) {virus_prot} BRU isolate: N37S 1aaq 2.5 dimer - 2 chains given [99]; N37S variant; 1 hydroxyethylene isostere and 1 water; pre-release file 1hhp 2.7 dimer - 1 chain given [99]; N37S variant 1hiv 2.0 dimer - 2 chains given [99]; V3I and N37S variant; oxygen covalently bound to Cys 67s; 1 NOA-HIS-HCH-PSI(COH-COH)-VAM-ILE- AMP and water; pre-release file 1hvp --- dimer - 3 chains (a2 + s) [99 + 7]; non-experimental; N37S variant; substrate 2hvp 3.0 CA dimer (a2) - 1 chain given [99] 3hvp 2.8 dimer (a2) - 1 chain given [99]; 2 Cys residues replaced by alpha-amino-N-butyric acid; K14R, R41K, L63P, and I63V variant 4hvp 2.3 dimer + inhibitor (a2 + i) - 3 chains given [99 + 6]; K14R, R41K, L63P, and I63V variant; 1 N-acetyl-thr-ile-nle-nle-gln-arg-amide; 2 Cys residues per chain replaced by alpha-amino-N-butyric acid; 70 waters 5hvp 2.0 dimer + inhibitor (a2 + i) - 3 chains given [99 + 6]; 1 ace-pep- statin; Ny5 strain; 2 Cl-s and 170 waters; 7hvp 2.4 dimer + inhibitor (a2 + i) - 3 chains given [99 + 9]; ABAs; K14R, R41K, L63P, and I63V variant; waters; pre-release file 8hvp 2.5 dimer + inhibitor (a2 + i) - 3 chains given [99 + 8]; K14R, R41K, L63P, and I64V variant; ABAs, LER, VAC, and 80 waters; pre-release file 9hvp 2.8 dimer + inhibitor (a2 + i) - 3 chains given [99 + 5]; Ny5 variant; 1 A-74704 inhibitor, 1 (2S,4S)-2,4-diamino-1,5-diphenyl- 3-hydroxypentane, and 1 water 3phv 2.7 dimer (a2) - 1 chain given [99]; isolate HXB2; N37S variant 4phv 2.10 dimer (a2) - 1 chain given [99]; Ny5 variant; N,N-bis(2R-hydroxy- 1(S)-indanyl)-2,6-(R,R)-diphenylmethyl-4-hydroxy-1,7-heptandi- amide and waters; pre-release file HIV-1 Reverse Transcriptase (HIV I) (1hrh.A: 1hrh.A) 1hrh 2.4 monomer - 2 chains given [136]; ribonuclease H domain, represents residues 427 - 556 of full protein 1hvt 3.5 CA monomer [918]; completely unrefined; many residues incomplete and/or missing; pre-release file HIV-2 Protease (HIV II) (1phv.A: 1phv.A [5hvp.A]) 1phv --- dimer + inhibitor (a2 + i) - 3 chains given [99 + 6]; 2 statines and 1 water; non-experimental 2phv --- dimer + inhibitor (a2 + i) - 3 chains given [99 + 8]; 1 renin inhibitor; non-experimental Human Enhancer Binding Protein MBP-1 (Homo sapiens) (1bbo: 1bbo [1zaa.C] [5znf]) 1bbo NMR monomer - 60 models given [57]; C11ABU mutant; 2 Zns; multiple models confuse some display programs; pre-release file Hyaluronic Acid (synthetic & Homo sapiens) 1hya 3.0 1 chain [6]; GCU NAG GCU NAG GCU NAG; NOT PROTEIN; 3 Na+s 2hya 3.0 1 chain [8]; GCU NAG GCU NAG GCU NAG GCU NAG; NOT PROTEIN; 4 Na+s 3hya 3.0 1 chain [8]; GCU NAG GCU NAG GCU NAG GCU NAG; NOT PROTEIN; 4 Na+s and 8 waters 4hya 3.0 1 chain [6]; NAG GCU NAG GCU NAG GCU; NOT PROTEIN; 3 Ca++s and 9 waters p-Hydroxybenzoate Hydroxylase (Pseudomonas fluorescens) (1phh: 1phh) {fad_nadh} 1phh 2.3 dimer (a2) - 1 chain given [394]; 1 FAD, 1 3,4-dihydroxy- benzoate, and 273 waters 2phh 2.7 dimer (a2) - 1 chain given [394]; 1 adenosine-5-diphosphoribose, 1 p-hydroxybenzoate, and 57 waters Immunoglobulin IgA Fv Fragment Anti-Alpha1->6 Dextran 19.1.2 (Mus musculus) (2fvb.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (2fvb.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1fvb --- dimer (ab) - 2 chains [106 + 119]; non-experimental 2fvb --- dimer (ab) - 2 chains [106 + 119]; non-experimental; energy minimized model Immunoglobulin IgA Fv Fragment Anti-Alpha 1->6 Dextran W3129 (Mus musculus) (2fvw.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (2fvw.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1fvw --- dimer (ab) - 2 chains [112 + 121]; non-experimental 2fvw --- dimer (ab) - 2 chains [112 + 121]; non-experimental; energy minimized model Immunoglobulin Fab Fragment of Humanized Antibody AD5 (engineered sequence) (1fvd.A: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) (1fvd.B: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) 1fvd 2.4 dimer (ab) - 4 chains given [214 + 223]; variant 4; waters; pre-release file 1fve 2.7 dimer (ab) - 4 chains given [214 + 223]; variant 7; waters; pre-release file Immunoglobulin Fv Fragment of Humanized Antibody AD5 (engineered sequence) (1fvc.A: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) (1fvc.B: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) 1fvc 2.2 dimer (ab) - 4 chains given [109 + 113]; variant 8; waters; pre-release file Immunoglobulin IgA(Kappa) McPC603 (Mus musculus) (1mcp.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) {1-122: igb} (1mcp.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {1-113: igb} 1imm 2.00 monomer [114]; Vl - variable domain of Kappa light chain; HAC, sulfate, and waters; pre-release file 1imn 1.97 monomer [114]; Vl - variable domain of Kappa light chain, with complementary determining region from MOPC167; some residues deleted; HAC, sulfate, and waters; pre-release file 1mcp 2.7 dimer (LH) - 2 chains given [220 + 222]; Fab fragment; 1 sulfate and 138 waters 2mcp 3.1 dimer (LH) - 2 chains given [220 + 222]; Fab fragment; 1 phosphocholine Immunoglobulin IgA(Kappa) Fab Fragment J539 (Mus musculus) (2fbj.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) {1-118, 119-218: igb} (2fbj.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {1-106, 107-213: igb} 2fbj 1.95 dimer (LH) - 2 chains given [213 + 220]; supersedes 1fbj; 4 NAGs, 1 fucose, 1 Zn++, and 375 waters Immunoglobulin IgG1 Fab Fragment (Homo sapiens) (2ig2.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) {1-118, 119-221, 238-339, 340-443: igb} (2ig2.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {1-109, 110-214: igb} 2fb4 1.9 dimer (LH) - 2 chains given [216 + 229]; supersedes 1fb4; H chain is truncated from 2ig2; 105 waters 1fc1 2.9 dimer (a2) - 2 chains given [224]; 2 fucoses, 2 D-galactoses, 6 alpha-D-mannoses, and 8 N-acetyl-D-glucosamines; H chain only 1fc2 2.8 dimer (a2) + protein A, fragment B antigen - 2 chains given [224 + 58]; half of Ig given; 1 fucose, 1 D-galactose, 3 alpha-D-mannoses, 4 N-acetyl-D-glucosamines, and 1 sulfate; H chain only 2ig2 3.0 dimer (LH) - 2 chains given [216 + 455]; supersedes 1ig2; some of sequence & conformation is taken from 1fc1 Immunoglobulin IgG1(Kappa) Fab Fragment (Mus musculus & Gallus gallus) (1fdl.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1fdl.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1fdl 2.5 dimer (LH) + lysozyme antigen - 3 chains given [214, 218, + 129] Immunoglobulin IgG1(Kappa) Fab Fragment Hy/Hel-10 (Mus musculus) (3hfm.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (3hfm.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {1-108: igb} 1hfm --- dimer (LH) - 2 chains [107 + 113]; non-experimental; chain L: 2 residues differ from 2hfm and 3hfm 2hfm --- dimer + antigen (LH + g) - 3 chains [107, 113, + 129]; non-experimental 3hfm 3.0 dimer (LH) + lysozyme antigen - 3 chains given [214, 215, + 129]; 1 water Immunoglobulin IgG1 Fab Fragment Hy/Hel-5 (Mus musculus) (2hfl.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) {1-116, 117-213: igb} (2hfl.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {1-105: igb} 2hfl 2.54 dimer (LH) + lysozyme antigen - 3 chains given [212, 213 + 129] Immunoglobulin IgG2a Fab Fragment (Fab 17/9) (Mus musculus) (1hil.A: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1hil.B: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1hil 2.0 dimer (LH) - 4 chains given [217 + 220]; waters; pre-release file 1him 2.9 dimer + peptide (LH + a) - 6 chains given [217, 220 + 8]; waters; pre-release file 1hin 3.1 dimer + peptide (LH + a) - 3 chains given [217, 220 + 8]; waters; pre-release file Immunoglobulin IgG2a(Kappa) Fab Fragment (Mus musculus) (4fab.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (4fab.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {1-112: igb} 4fab 2.7 dimer (LH) - 2 chains [219 + 216]; 1 fluorescein (antigen) and 1 2-methyl-2,4-pentanediol Immunoglobulin IgG2b(Kappa) Fab R19.9 (Mus musculus) (1fai.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) {1-123, 124-220: igb} (1fai.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {1-108, 109-215: igb} 2f19 2.8 dimer (LH) - 2 chains given [214 + 221]; supersedes 1f19; crystal form I 1fai 2.7 dimer (LH) - 2 chains given [214 + 221]; crystal form II Immunoglobulin IgG1 (Lambda) Fab HIL (Homo sapiens) (8fab.A: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) (8fab.B: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) 2ig2.H 1dfb.H 7fab.H 1hil.B 1igf.H 6fab.H 1mam.H 4fab.H 1fai.H 2hfl.H 1fdl.H 1igm.H 2fvw.H 3hfm.H [2fbj.H 1mcp.H 1baf.H 2fvb.H 2bjl.1 2ig2.L 2mcg.1 1mcw.W 8fab.A 7fab.L 2hfl.L 2fbj.L 1fdl.L 1igf.L 1mcp.L 1fai.L 1baf.L 6fab.L 3hfm.L 4fab.L 1dfb.L 1pfc]) 8fab 1.8 dimer (LH) - 4 chains given [212 + 224]; waters; pre-release file Immunoglobulin IgG(Lambda) Fab New (Homo sapiens) (7fab.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) {1-117, 118-220: igb} (7fab.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {1-109, 104-214: igb} 3fab 2.0 dimer (LH) - 2 chains given [208 + 220]; supersedes 2fab 7fab 2.0 dimer (LH) - 2 chains given [208 + 220]; supersedes 3fab; 229 waters; pre-release file Immunoglobulin IgG1 Fab' B13I2 (Mus musculus) (1igf.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1igf.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1igf 2.8 dimer (LH) - 4 chains given [219 + 221]; 1 NAG 2igf 2.8 dimer + peptide (LH + s) - 3 chains given [219 + 221 + 19]; 1 NAG; peptide is segment of 2mhr Immunoglobulin Fab Heterologous Light Chain Dimer (Homo sapiens) (1mcw.M: see 2mcg.1) (1mcw.W: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {igb} 1mcw 3.5 dimer (ab) - 2 chains given [216 + 216]; hybrid of Weir (H analog) & MCG (L analog) [2mcg]; chimera Immunoglobulin Fab Bence/Jones Protein (Homo sapiens) (2rhe: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {igb} 2rhe 1.6 dimer (a2) - 1 chain given [114]; lambda; variable domain; supersedes 1rhe; 186 waters Immunoglobulin Lambda Light Chain Dimer (Homo sapiens) (2mcg.1: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 2mcg 2.0 dimer (a2) - 2 chains given [216]; trigonal form (deionized water); supersedes 1mcg; 318 waters 3mcg 2.0 dimer (a2) - 2 chains given [216]; orthorhombic form (ammonium sulfate - high salt) Immunoglobulin Bence/Jones Protein Loc (Homo sapiens) (2bjl.1: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1bjl 3.0 dimer (a2) - 2 chains given [217]; crystalized from ammonium sulfate; light chain dimer 2bjl 2.8 dimer (a2) - 2 chains given [217]; crystalized from distilled water; light chain dimer Immunoglobulin IgG(Kappa) Fab Bence/Jones REI (Homo sapiens) (1rei.A: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) {igb} 1rei 2.0 dimer (a2) - 2 chains given [107]; variable portion of protein; 53 waters Immunoglobulin IgG1 pFc' Fragment (Cavia porcellus) (1pfc: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) {igb} 1pfc 3.125 dimer (a2) - 1 chain given [113] Immunoglobulin IgE Fc' Fragment (Homo sapiens) (1ige.A: 1ige.A [2ig2.H] [2ig2.L] [2cd4]) 1ige --- dimer (a2) - 2 chains [322]; non-experimental model; different disulfide bonds from 2ige; 2 fucoses, 2 D-galactoses, 6 alpha-D-mannoses, and 8 N-acetyl-D-glucosamines 2ige --- dimer (a2) - 2 chains [322]; non-experimental model; different disulfide bonds from 1ige; 2 fucoses, 2 D-galactoses, 6 alpha-D-mannoses, and 8 N-acetyl-D-glucosamines Immunoglobulin Ig-M Fv Fragment (Homo sapiens) (1igm.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1igm.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) 1igm 2.3 dimer (LH) - 2 chains given [115 + 129]; waters; pre-release file Inositol Monophosphatase (Homo sapiens) (2hhm.A: 2hhm.A) 2hhm 2.1 dimer (a2) - 2 chains given [272]; 2 Gds, 2 sulfates, and waters; pre-release file Insulin (Bos taurus) Insulin is produced & stored as a hexamer of dimers, but active as a dimer. (2ins.A: 4ins.A [1gf2] [4ins.B]) (2ins.B: 4ins.B [4ins.A] [1gf1]) 1aph 2.0 dodecamer (6ab) - 2 chains given [21 + 30]; 0.1M salt solution at pH 7; 1 1,2-dichloroethane and 56 waters 1bph 2.0 dodecamer (6ab) - 2 chains given [21 + 30]; 0.1M salt solution at pH 9; 1 1,2-dichloroethane and 55 waters 1cph 1.9 dodecamer (6ab) - 2 chains given [21 + 30]; 0.1M salt solution at pH 10; 1 1,2-dichloroethane and 66 waters 1dph 1.9 dodecamer (6ab) - 2 chains given [21 + 30]; 1.0M salt solution at pH 11; 1 1,2-dichloroethane and 60 waters 2ins 2.5 dodecamer (6ab) - 4 chains given [21 + 29]; Des-Phe B1; 2 Zn++s and 184 waters Insulin (Sus scrofa) Insulin is produced & stored as a hexamer of dimers, but active as a dimer. (4ins.A: 4ins.A [1gf2] [4ins.B]) (4ins.B: 4ins.B [4ins.A] [1gf1]) 3ins 1.5 dodecamer (6ab) - 4 chains given [21 + 30]; joint x-ray & neutron scattering; Hs; 2 Zn++s and 325 deuterated waters 4ins 1.5 dodecamer - 4 chains given [21 + 30]; supersedes 1ins; 2 Zn++s and 350 waters; waters display in incorrect positions 6ins 2.0 dodecamer? - 4 chains given [21 + 29]; desB30; 2 Zn++s and 137 waters; pre-release file 7ins 2.0 dodecamer + clupeine Z peptide (6ab + p) - 7 chains given [21 + 30 + 24]; Zns and waters; pre-release file 9ins 1.7 dodecamer (6ab) - 2 chains given [21 + 30]; cubic crystal form; 81 waters Insulin-like Growth Factor I (Somatomedin) (Homo sapiens) (1gf1: 1gf1 [4ins.A] [4ins.B]) 1gf1 --- monomer - 1 chain [70]; non-experimental model Insulin-like Growth Factor II (Somatomedin) (Homo sapiens) (1gf2: 1gf1 [4ins.A] [4ins.B]) 1gf2 --- monomer? - 1 chain [67]; non-experimental model Interferon Beta (Mus musculus) (1ifa: 1ifa) 1ifa 2.6 CA monomer [158]; recombinant form; pre-release file Interferon Gamma (Homo sapiens) (1hig.A: 2rig) 1hig 3.5 CA dimer - 4 chains given [138]; preliminary model Interferon Gamma (Oryctolagus cuniculus) (2rig: 2rig) 2rig 2.3 CA dimer - 1 chain given [144]; supersedes 1rig Interleukin 1 Alpha (Homo sapiens) (2ila: 2ila) 2ila 2.3 CA monomer? [155]; D33A variant 1ita --- monomer? [159]; non-experimental model; pre-release file Interleukin 1 Beta (Homo sapiens) (2i1b: 2i1b) {3-51, 50-107, 108-153: il} 21bi 2.0 monomer [153]; C71A mutant 31bi 2.0 monomer [153]; C71S mutant 41bi 2.9 monomer [153]; C8A mutant 1i1b 2.0 monomer [153]; 83 waters; diff struct by diff group 2i1b 2.0 monomer [153]; 168 waters; diff struct by diff group 4i1b 2.0 monomer [153]; 91 waters; diff struct by diff group 5i1b 2.1 monomer [153]; 100 waters; diff struct by diff group 6i1b NMR monomer [153]; minimized average structure; 7 waters 7i1b NMR monomer - 32 models given [153]; 7 waters; multiple models confuse some display programs Interleukin 1 Beta (Mus musculus) (8i1b: 2i1b) 1mib 2.8 monomer [152]; 36 waters; pre-release file 8i1b 2.4 monomer [146]; 86 waters Interleukin 4 (Homo sapiens) (1bbn: 1bbn) 1bbn NMR monomer [133]; 23 models - model 1 is restrained minimized average; multiple models confuse some display programs; pre- release file 1rcb 2.2 monomer [129]; 4 residues missing, 2 changed relative to 1bbn; waters; pre-release file Interleukin 8 Beta (Homo sapiens) (3il8: 3il8 [1mca.A]) 1il8 NMR dimer (a2) - 1 dimeric model given [72]; energy minimized average 2il8 NMR dimer (a2) - 60 dimeric models given [72]; multiple models confuse some display programs 3il8 2.0 dimer (a2) - 1 chain given [72]; 135 waters Intron in Large Ribosomal Precursor of TT./LSU (RNA) (Tetrahymena thermophila) 1ipt --- monomer [118]; non-experimental model; pre-release file Iota Carrageenan (Rhodophycae) 1car 3.0 monomer? - 2 chains given [6]; polysaccharide; NOT PROTEIN Isocitrate Dehydrogenase (Escherichia coli) (3icd: 3icd [1ipd]) {icd} 3icd 2.5 dimer (a2) - 1 chain given [416]; 108 waters 4icd 2.5 dimer (a2) - 1 chain given [416]; 1 phosphate bonded to S113 and 143 waters 5icd 2.5 dimer (a2) - 1 chain given [416]; 1 Mg++, 1 isocitrate, and 64 waters 6icd 2.8 dimer (a2) - 1 chain given [416]; S113D mutant; 1 water 7icd 2.4 dimer (a2) - 1 chain given [416]; S113E mutant; 66 waters 8icd 2.5 dimer (a2) - 1 chain given [416]; S113E mutant; 1 Mg++, 1 isocitrate, and 64 waters 9icd 2.5 dimer (a2) - 1 chain given [416]; 1 NADP+ and 101 waters 3-Isopropylmalate Dehydrogenase (Thermus thermophilus HB8) (1ipd: 1ipd [3icd]) 1ipd 2.2 dimer (a2) - 1 chain given [345]; 2 sulfates and 61 waters; pre-release file Kallikrein A (Sus scrofa) ({2pka.A 2pka.B}: 1ton [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1hne.E] [1tgn] [2cp1] [3rp2.A] [3est] [1sgt]) {s_prot} 2kai 2.5 monomer (cleaved - 2 subunit names) + inhibitor BPTI - 3 chains given [80 + 152 + 58]; 10 waters 2pka 2.05 monomer (cleaved - 2 subunit names) - 4 chains given [80 + 152]; 1 benzamidine and 85 waters Keratan Sulfate (Bos taurus) 1kes 3.0 polysaccharide; NOT PROTEIN; 1 chain [4] 2-Keto-3-Deoxy-6-Phosphogluconate Aldolase (Pseudomona putida) (1kga: ???) 1kga 3.5 CA trimer (a3) - 1 chain given [219]; all residues UNK Kistrin (Agkistrodon rhodostoma) (1kst: 1kst) 1kst NMR monomer - 8 models given [68]; no SEQRES records; multiple models confuse some display programs; pre-release file L7/L12 50S Ribosomal Protein (Escherichia coli, MRE 600) (1ctf: 1ctf) {ctf} 1ctf 1.7 "monomer" - 1 chain given [74]; whole protein is a dimer, but N terminus is thought to be required; C terminal domain only; 1 sulfate and 62 waters Alpha Lactalbumin (Papio cynocephalus) (1alc: 1alc [1lzt]) {lzm} 1alc 1.7 monomer [123]; sequence deduced from x-ray; 1 Ca++ and 150 waters Beta Lactamase (Bacillus lichenformis 749/C) (4blm.A: 4blm.A [3blm]) 2blm 2.0 CA monomer - 2 chains given [265] 4blm 2.0 monomer - 2 chains given [265]; 2 sulfates and 484 waters 1mbl 2.0 monomer - 2 chains given [256]; E166A mutant; sulfates and waters; pre-release file Beta Lactamase (Staphylococcus aureus PC1) (3blm: 3blm [4blm.A]) {blm} 3blm 2.0 monomer [257]; supersedes 1blm; 207 waters L-Lactate Dehydrogenase (Bacillus stearothermophilus) (1ldb: 1ldb [1lld.A] [6ldh] [2cmd] [4mdh.A]) {nbd} 1ldb 2.8 tetramer (a4) - 1 chain given [317]; apo; 2 sulfates and 1 water 2ldb 3.0 tetramer (a4) - 1 chain given [317]; 1 NAD, 1 D-fructose- 1,6-bisphosphate, 2 sulfates, and 50 waters 1ldn 2.5 tetramer (a4) - 8 chains given [316]; oxamates, NADHs, fructose- 1,6-bisphosphates, and waters; pre-release file L-Lactate Dehydrogenase (Bifidobacterium longum am101-2) (1lld.A: 1lld.A [1ldb] [6ldh] [2cmd] [4mdh.A]) 1lld 2.0 tetramer? (a4) - 2 chains given [313]; NDHs and waters; whole protein is 319 aas long; pre-release file L-Lactate Dehydrogenase (Lactobacillus casei) (1llc: 1ldb [1lld.A] [6ldh] [2cmd] [4mdh.A]) {nbd} 1llc 3.0 tetramer (a4) - 1 chain given [325]; complex with CO2; 1 D-fructose-1,6-bisphosphate and 1 sulfate Lactate Dehydrogenase (Mus musculus) (2ldx: 6ldh [1ldb] [1lld.A] [2cmd] [4mdh.A]) {nbd} 2ldx 2.96 tetramer (a4) - 1 chain given [331]; isoenzyme C4; apo; supersedes 1ldx; 31 waters; difficult to make tetramer which looks correct Lactate Dehydrogenase (Squalus acanthias) (6ldh: 6ldh [1ldb] [1lld.A] [2cmd] [4mdh.A]) {nbd} (3ldh: 6ldh [1ldb] [1lld.A] [2cmd] [4mdh.A]) 3ldh 3.0 tetramer (a4) - 1 chain given [330]; M4; 1 NAD and 1 pyruvate; sequence is substantially different from all others in this entry 6ldh 2.0 tetramer (a4) - 1 chain given [330]; M4; apo; supersedes 4ldh; 2 sulfates and 286 waters; difficult to make tetramer which looks correct 8ldh 2.8 tetramer (a4) - 1 chain given [330]; M4; apo; 2 citrates and 281 waters 1ldm 2.1 tetramer (a4) - 1 chain given [329]; M4; no ACE at N terminus; 1 NAD, 2 oxamates, and 245 waters Heart Lactate Dehydrogenase (Sus scrofa) (5ldh: 6ldh [1ldb] [1lld.A] [2cmd] [4mdh.A]) {nbd} 5ldh 2.7 tetramer (a4) - 1 chain given [334]; H4 - heart; 1 S-Lac-NAD+ cofactor and 1 citrate; difficult to make complete tetramer Muscle Lactate Dehydrogenase (Sus scrofa) (9ldt.A: 6ldh [1ldb] [1lld.A] [2cmd] [4mdh.A]) 9ldb 2.2 tetramer (a4) - 2 chains given [332]; muscle; 2 NADs, 1 oxamate, 3 sulfates, and 151 waters; pre-release file 9ldt 2.0 tetramer (a4) - 2 chains given [332]; muscle; 2 NADs, 2 oxamates, 2 sulfates, and 153 waters; pre-release file Lactoferrin (Homo sapiens) (1lfg: 1lfg) 1lfg 2.2 monomer? [691]; Fes, CRBs, NAGS, FUCs, and waters; pre-release file 1lfh 2.2 monomer? [691]; apo; Cl and 373 waters; pre-release file 1lfi 2.2 monomer? [691]; Cu form; Cus, CRBs, NAGs, FUCs, waters; pre-release file Lambda Repressor (Phage lambda) (1lmb.A: 1lmb.A) {repressor} 1lrd 2.5 dimer + operator dsDNA (a2 + d2) - 4 chains given [92 + 20] 1lrp 3.2 CA dimer (a2) - 1 chain given [92]; N-terminal domain 1lmb 1.8 dimer + operator dsDNA (a2 + d2) - 4 chains given [92 + 20]; waters; pre-release file Lectin (Erythrina corallodendron) (1lte: 1lte [{2ltn.A 2ltn.B} [2cna]) 1lte 2.0 dimer (a2) - 1 chain given [239]; NAGs, FUCs, MANs, XYLs, Mn++, Ca++, GLCs, GAL, and waters; pre-release file Lectin (Pisum sativum) ({2ltn.A 2ltn.B}: {2ltn.A 2ltn.B}: [1lte] [2cna]) {A: 1-108, 109-181: ltn} {B:1-47: ltn} 2ltn 1.7 tetramer (a2b2) - 4 chains given [181 + 52]; 2 Ca++s, 2 Mn++s, and 294 waters Leghemoglobin (Lupinus luteus l) (1lh4: 1lh4) {globin} For these entries, the 1s & 2s of a pair were refined in diff. manners. 1lh1 2.0 monomer [153]; supersedes 1hbl; 1 protoporphyrin IX with Fe+++ and 1 acetate- and 69 waters 2lh1 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 acetate- and 69 waters 1lh2 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and HOH and 67 waters 2lh2 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and HOH and 67 waters 1lh3 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and CN and 66 waters 2lh3 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and CN and 66 waters 1lh4 2.0 monomer [153]; deoxy; 1 protoporphyrin IX with Fe++ and HOH and 67 waters 2lh4 2.0 monomer [153]; deoxy; 1 protoporphyrin IX with Fe++ and HOH and 67 waters 1lh5 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and F and 67 waters 2lh5 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and F and 67 waters 1lh6 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and nicotinate- and 65 waters 2lh6 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and nicotinate- and 65 waters 1lh7 2.0 monomer [153]; 1 protoporphyrin IX with Fe++ and nitrosobenzene and 64 waters 2lh7 2.0 monomer [153]; 1 protoporphyrin IX with Fe++ and nitrosobenzene and 64 waters Leucine Aminopeptidase (Bos taurus) (1lap: 1lap) 1lap 2.7 hexamer (a6) - 1 chain given [488]; 2 Zns; Hs Leucine Binding Protein (Escherichia coli, strain K12) (2lbp: 2liv) {binding} 2lbp 2.4 monomer [346]; 91 waters Leucine/Isoleucine/Valine Binding Protein (Escherichia coli) (2liv: 2liv) {binding} 2liv 2.4 monomer [344]; 121 waters Lipoamide Dehydrogenase (Pseudomonas fluorescens) (1lpf.A: 3lad.A [3grs] [2tpr.A] [1npx]) 1lpf 2.8 dimer (a2) - 2 chains given [472]; 2 FADs; pre-release file Lysozyme (Bacteriophage T4) (3lzm: 3lzm) {lzm} 1lyd 2.0 monomer [164]; synthetic coding; 82 waters 1lye 1.8 monomer [162]; C54T, T59V, and C97A mutant; Cl-s, HED, and waters; pre-release file 1lyf 1.8 monomer [162]; C54T, T59S, and C97A mutant; Cl-s, HED, and waters; pre-release file 1lyg 1.8 monomer [162]; C54T, T59N, and C97A mutant; Cl-s, HED, and waters; pre-release file 1lyh 1.7 monomer [162]; C54T, T59G, and C97A mutant; Cl-s, HED, and waters; pre-release file 1lyi 2.0 monomer [162]; C54T, T59D, and C97A mutant; Cl-s, HED, and waters; pre-release file 1lyj 1.8 monomer [162]; C54T, T59A, and C97A mutant; Cl-s, HED, and waters; pre-release file 2lzm 1.7 monomer [164]; supersedes 1lzm; 118 waters 3lzm 1.7 monomer [164]; same as 2lzm, but better refinement; use as basis for comparison of 1lxx mutants; 152 waters 4lzm 1.7 monomer [164]; high salt; 1 beta-mercaptoethanol, 2 Cl-s, and 139 waters 5lzm 1.8 monomer [164]; medium salt; 3 beta-mercaptoethanols, 2 Cl-s, and 119 waters 6lzm 1.8 monomer [164]; low salt; 3 beta-mercaptoethanols, 2 Cl-s, and 94 waters 7lzm 1.8 monomer [164]; dithiothreitol; 2 Cl-s and 137 waters 1l00 - 1l99 mutants and variants of T4 lysozyme; some are pre-release files 101l - 105l mutants and variants of T4 lysozyme; pre-release files Lysozyme (Gallus Gallus) (1lzt: 1lzt [1alc]) {lzm} DUP1fdl 2.5 monomer + antibody dimer (LH) - 3 chains given [129, 214, + 218] 1hel 1.7 monomer [129]; recombinant form; waters; pre-release file 1her 1.8 monomer [129]; recombinant form; T40S mutant; waters; pre- release file 1hew 1.8 monomer [129]; with tri-N-acetylchitotriose; pre-release file DUP2hfl 2.54 monomer + antibody dimer (LH) - 3 chains given [129, 212, + 213] DUP3hfm 3.0 monomer + antibody dimer (LH) - 3 chains given [129, 214, + 215]; 1 water 1hwa NMR monomer [129]; pre-release file 1lym 2.5 monomer - 2 chains given [129] 2lym 2.0 monomer [129]; 1 atm; 1.4 M NaCl; 151 waters 3lym 2.0 monomer [129]; 1000 atm; 1.4 M NaCl; 163 waters 4lym 2.1 monomer [129]; "low humidity" form?; 157 waters 3lyt 1.9 monomer [129]; 100K; waters; pre-release file 4lyt 1.9 monomer [129]; 298K; waters; pre-release file 5lyt 1.9 monomer [129]; 100K; waters; pre-release file 6lyt 1.9 monomer [129]; 298K; waters; pre-release file 1lyz 2.0 monomer [129]; unrefined coordinates; 97 waters 2lyz 2.0 monomer [129]; after refinement 1; 97 waters 3lyz 2.0 monomer [129]; different refinement; 97 waters 4lyz 2.0 monomer [129]; different refinement; 97 waters 5lyz 2.0 monomer [129]; different refinement; 97 waters 6lyz 2.0 monomer [129]; different refinement; 97 waters 7lyz 2.5 monomer [129]; triclinic 8lyz 2.5 monomer [129]; iodine inactivated 9lyz 2.5 substrate only [NAM-NAG-NAM] 1lzh 6.0 CA monomer - 2 chains given [129]; monoclinic 2lzh 6.0 CA monomer [129]; orthorhombic 1lzt 1.97 monomer [129]; diff refinement from 2lzt; 220 waters 2lzt 1.97 monomer [129]; diff refinement from 1lzt; 5 nitrates and 249 waters Lysozyme (Homo sapiens) (1lz1: 1lzt [1alc]) {lzm} 1laa 1.77 monomer [130]; D53E mutant; 112 waters 1lhh 1.8 monomer [130]; V110P mutant; waters; pre-release file 1lhi 1.8 monomer [130]; P71G mutant; waters; pre-release file 1lhj 1.8 monomer [130]; P103G mutant; waters; pre-release file 1lhk 1.8 monomer [130]; D91P mutant; waters; pre-release file 1lhl 1.8 monomer [130]; A47P mutant; waters; pre-release file 1lz1 1.5 monomer [130] 1lhm 1.8 monomer? [130]; C77A and C95A mutant; 101 waters 2lhm 1.8 monomer? [130]; Q86D and A92D mutant; apo; experimentally introduced Ca binding site; 142 waters 3lhm 1.8 monomer? [130]; Q86D and A92D mutant; holo; experimentally introduced Ca binding site; 1 Ca and 109 waters 1tay 1.70 monomer [130]; Y63A mutant; 74 waters 1tby 1.77 monomer [130]; Y63L mutant; 77 waters 1tcy 1.70 monomer [130]; Y63F mutant; 75 waters 1tdy 1.70 monomer [130]; Y63W mutant; 74 waters Lysozyme (Meleagris gallopavo) (2lz2: 1lzt [1alc]) {lzm} 1lz2 2.8 CA monomer [129]; 5 residues differ from 2lz2 2lz2 2.2 monomer [129]; difficulty obtaining original literature; 111 waters 3lz2 2.5 monomer [129]; N103D? mutant; pre-release file 1lz3 1.5 monomer [129]; N39D? and N103D? mutant; waters; pre-release file Macromomycin (Streptomyces macromomyceticus) (2mcm: 2mcm [1acx]) 2mcm 1.5 monomer? [112]; 3 2-methyl-2,4-pentanediol, 1 Ca++, and 120 waters Major Urinary Protein (Mus musculus) (1mup: 1mup) 1mup 2.4 monomer? [166]; 2-(sec-butyl) thiazoline, Cd, and waters; pre-release file Malate Dehydrogenase (Escherichia coli) (2cmd: 2cmd [1ldb] [1lld.A] [6ldh] [4mdh.A]) 1cme --- monomer [312]; MODEL - based on 4mdh and crystal structure of E. coli MDH; malate, NAD, and waters; pre-release file 2cmd 1.87 monomer [312]; citrate, NAD, and waters; pre-release file Cytoplasmic Malate Dehydrogenase (Sus scrofa) (4mdh.A: 4mdh.A [1ldb] [1lld.A] [6ldh] [2cmd]) {nbd} 4mdh 2.5 dimer (a2) - 2 chains given [334]; supersedes 2mdh; 2 NADs, 2 sulfates, and 471 waters D-Maltodextrin Binding Protein (Escherichia coli) (1omp: 1omp) 1mbp 2.3 CA monomer [396]; 1 D-maltose 2mbp 2.3 CA monomer [370]; 1 D-maltose; pre-release file 1omp 1.8 monomer [366]; some non-Ala residues modelled as Ala; waters; pre-release file Mandelate Racemase (Pseudomonas putida) (1mrm: 1mrm [1mle]) 1mnr 2.5 octamer (a8) - 1 chain given [359]; Mg and sulfate; pre-release file 1mrm 2.5 octamer (a8) - 1 chain given [359]; Mg and sulfate; pre-release file Mannose Binding Protein A (Rattus rattus) (2msb.A: 2msb.A) 1msb 2.3 dimer (a2) - 2 chains given [115]; lectin domain; represents residues 107 - 221 of full protein; 4 Holmium ions and 57 waters 2msb 1.7 dimer (a2) - 2 chains given [115]; lectin domain; represents residues 107 - 221 of full protein; 6 Cas, NAGs, MANs, and waters; pre-release file Melittin (Apis mellifera) (2mlt.A: 2mlt.A) {mlt} 2mlt 2.0 tetramer (a4) - 2 chains given [27]; supersedes 1mlt; C termini amides; 2 sulfates and 23 waters; difficult to make complete tetramer Mengo Encephalomyocarditis Virus Coat Protein (Mengo virus) (2mev.1: 2mev.1 [1tme.1]) {virus} (2mev.2: 1tme.2 [1r1a.2] [2plv.2]) {virus} (2mev.3: 2mev.3 [1bbt.3] [1tme.3] [2plv.3]) {virus} (2mev.4: 1tme.4 [1bbt.4]) 1mec 3.2 240mer (60abcd) - 4 chains given [277, 256, 231, + 70]; pH 4.6; 1:A45R and 3:V58M mutant wrt 2mev; 1 phosphate and 233 waters; pre-release file 2mev 3.0 240mer (60abcd) - 4 chains given [277, 256, 231, + 70]; super- sedes 1mev; 1 phosphate and 233 waters Mesentericopeptidase (Bacillus mesentericus) (1mee.A: 1cse.E [2tec.E] [2prk]) 1mee 2.0 monomer + Eglin-C inhibitor - 2 chains given [275 + 64]; 2 Cas and 312 waters Met Repressor (Escherichia coli) (1cmb.A: 1cmb.A) 1cma 2.8 dimer + dsDNA (a2 + d2) - 4 chains given [104 + 10 + 9]; SAMs and waters; pre-release file 1cmb 1.8 dimer (a2) - 2 chains given [104]; phosphate and waters; pre-release file 1cmc 1.8 dimer (a2) - 2 chains given [104]; phosphate and waters; SAMs, unknown metals, and waters; pre-release file Metallothionein-2 (Homo sapiens) ({1mhu 2mhu}: 3mt2 [1tab.I]) 1mhu NMR alpha domain [31]; 4 Cds 2mhu NMR beta domain [30]; 3 Cds Metallothionein-2A (Oryctolagus cuniculus) ({1mrb 2mrb}: 3mt2 [1tab.I]) 1mrb NMR alpha domain [31]; 4 Cds 2mrb NMR beta domain [31]; 3 Cds Metallothionein-2 (Rattus rattus) (3mt2: 3mt2 [1tab.I]) 1mrt NMR alpha domain [31]; 4 Cds 2mrt NMR beta domain [30]; 3 Cds 3mt2 2.0 monomer [61]; 5 Cd++s, 2 Zn++s, 1 Na+, and 32 waters; pre- release file Methylamine Dehydrogenase (Paracoccus denitrificans) Although name and source for 1bbk are the same as 1mda, the sequences are very different and are listed separately. (1bbk.A: 1bbk.A [1mda.A] [2mad.H]) (1bbk.B: 1bbk.B) 1bbk 2.2 tetramer? (a2b2) - 4 chains given [355 + 125]; 2 TRQs; pre- release file Methylamine Dehydrogenase (Paracoccus denitrificans) Although name and source for 1mda are the same as 1bbk, the sequences are very different and are listed separately. (1mda.A: 1mda.A [1bbk.A] [2mad.H]) (1mda.B: 1bbk.B) 1mda 2.5 tetramer? + electron-transfer partner protein (a2b2 + c2) - 6 chains given [268 + 121 + 103]; TRQs and Cus; pre-release file Methylamine Dehydrogenase (Thiobacillus versutus) (1mad.H: 1mda.A [1bbk.A] [2mad.H]) (1mad.L: 1bbk.B) (2mad.H: 2mad.H [1bbk.A] [1mda.A]) (2mad.L: 1bbk.B) 1mad 2.25CA tetramer (a2b2) - 2 chains given [121 + 370]; seq is deduced from x-ray data - very different from 2mad; cofactor - pyrrolo- quinoline quinone or derivative 2mad 2.25CA tetramer (a2b2) - 2 chains given [124 + 373]; full coordinates for the L chain - CA only for the H chain; methyl hydrazine, tryptophyl tryptophan-quinone, and waters; pre-release file 1mae 2.8 CA tetramer (a2b2) - 2 chains given [124 + 373]; full coordinates for the L chain - CA only for the H chain; methyl hydrazine, tryptophyl tryptophan-quinone, and waters; pre-release file 1maf 2.6 CA tetramer (a2b2) - 2 chains given [124 + 373]; full coordinates for the L chain - CA only for the H chain; (2,2,2)-trifluoro- ethylhydrazine and waters; pre-release file Beta-2-Microglobulin (?) (1hsa.B: 1hsa.B) {igb} DUP1hla 3.5 CA monomer + antigen A2 (a + b) - 2 chains given [97 + 270] DUP2hla 2.6 monomer + antigen AW 68.1 (a + b) - 2 chains given [99 + 270]; 10 waters DUP3hla 2.6 monomer + antigen A2.1 (a + b) - 2 chains given [99 + 270]; 46 waters; A2.1; 2 additional residues at C terminus of B chain DUP1hsa 2.1 monomer + antigen B*2705 + peptide (a + b + c) - 6 chains given [99 + 276 + 9]; 440 waters Monellin (Dioscoreophyllum cumminsii Diels) (1mon.A: 1mon.A) (1mon.B: 1mon.B) 1mon 2.75 CA dimer (ab) - 8 chains given [44 + 50] Monocyte Chemoattractant and Activating Protein (Homo sapiens) (1mca.A: 1mca.A [3il8]) 1mca --- dimer? (a2) - 2 chains given [73]; non-experimental; modeled after interleukin-8; MS2 Virus Coat Protein (Bacteriophage MS2) (1ms2.A: 1ms2.A) 1ms2 3.3 180mer (a180) - 3 chains given [129]; pre-release file Muconolactone Isomerase (Pseudomonas putida) (1mli: 1mli) 1mli 3.3 CA decamer (a10) - 1 chain given [96] Cis, Cis Muconate Cycloisomerase (Pseudomonas putida) (1mle: 1mle [1mrm]) cine 2.5 CA monomer [374]; 1 Mn Murein Lipoprotein (Escherichia coli) (1mlp.A: 1mlp.A) 1mlp --- dimer? (a2) - 2 chains [58]; non-experimental C-Myb Proto-Oncogene (Gallus domesticus) (1pom: 1pom) 1pom --- monomer? [51]; DNA binding domain, repeat3; non-experimental; pre-release file Myeloblastosis Associated Viral Protease (Myeloblastosis Associated Virus) (1mvp.A: 2rsp.A) 1mvp 2.2 dimer (a2) - 2 chains [124]; 133 waters; res 82 V vs. L in 2rsp, otherwise identical 2mvp --- dimer (a2) + substrate - 3 chains [124 + 10]; non-experimental model based on 1mvp and 4hvp Myoglobin (Aplysia limacina) (1mba: 1mba [2hhb.A] [1pbx.B] [2hbg] [2lhb] [1sdh.A]) {globin} 1mba 1.6 monomer [147]; met; 1 protoporphyrin IX with Fe+++ and 108 waters 3mba 2.0 monomer [147]; 1 fluoride, 1 protoporphyrin IX with Fe+++, and 106 waters 4mba 2.0 monomer [147]; 1 protoporphyrin IX with Fe+++ and imidazole and 107 waters 5mba 1.9 monomer [147]; met; 1 protoporphyrin IX with Fe+++ and azide and 126 waters; supersedes 2mba Myoglobin (Homo sapiens) (2mm1.A: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) 2mm1 2.8 monomer [153]; K45R and C110A mutant; 1 protoporphyrin IX with Fe and 7 waters Myoglobin (Phoca vitulina) (1mbs: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) {globin} 1mbs 2.5 monomer [153]; unusual space group A 2; 1 protoporphyrin IX with Fe+++ Myoglobin (Physeter catodon) (1mbd: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) {globin} 2mb5 1.8 monomer [153]; neutron study - Hs; supersedes 1mb5; 1 proto- porphyrin IX with Fe++ and CO, 5 ammoniums, 1 sulfate, and 267 deuterated waters 1mbc 1.5 monomer [153]; FeII; carbonmonoxy; 260K; 1 protoporphyrin IX with Fe++ and CO, 1 sulfate, and 137 waters 1mbd 1.4 monomer [153]; deoxy; pH 8.4; 1 protoporphyrin IX with Fe++, 1 sulfate, and 388 waters 1mbi 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++; complex with 1 imidazole, 1 sulfate ion, and 119 waters 1mbn 2.0 monomer [153]; ferric; met 4mbn 2.0 monomer [153]; met; supersedes 2mbn; 1 protoporphyrin IX with Fe+++ and water, 2 sulfates, and 120 waters 5mbn 2.0 monomer [153]; deoxy; supersedes 3mbn; 1 protoporphyrin IX with Fe++, 1 sulfate, and 120 waters 1mbo 1.6 monomer [153]; oxy; pH 8.4; 1 protoporphyrin IX with Fe++ and O2, 1 sulfate, and 334 waters 1mbw 1.9 monomer [154]; met; X0M & D122N mutant; 1 protoporphyrin IX with Fe+++ and H2O, 1 sulfate ion, and 117 waters 1swm 1.8 monomer [153]; 1 protoporphyrin IX with Fe; AZA, sulfate, and waters; pre-release file Myoglobin (Sus scrofa) (1pmb.A: 2hhb.A [1pbx.B] [2hbg] [2lhb] [1mba] [1sdh.A]) {globin} 1pmb 2.5 monomer - 2 chains given [153]; aquo met; 2 protoporphyrin IXs with Fe+++ and 57 waters 1myg 1.75 monomer - 2 chains given [153]; aquo met; pH 7.1; recombinant form; 2 protoporphyrin IXs with Fe, sulfates, and waters; pre-release file 1myh 1.9 monomer - 2 chains given [153]; aquo met; pH 7.1; recombinant form; K45R mutant; 2 protoporphyrin IXs with Fe, sulfates, and waters; pre-release file 1myi 2.0 monomer - 2 chains given [153]; aquo met; pH 7.1; recombinant form; K45S mutant; 2 protoporphyrin IXs with Fe and waters; pre-release file 1myj 1.9 monomer - 2 chains given [153]; aquo met; pH 7.1; recombinant form; V68T mutant; 2 protoporphyrin IXs with Fe, sulfates, and waters; pre-release file Myohemerythrin (Themiste zostericola) (2mhr: 2mhr [2hmq.A]) {hmr} 2mhr 1.7/1.3 monomer [118]; Hs; 1 Fe+++O--, 1 azide, and 3 sulfates Myosin Light Chain Kinase (Oryctolagus cunniculus) (2bbm.B: 2bbm.B) DUP2bbm NMR fragment + calmodulin - 22 dimeric models given [26 + 148]; model 1 is minimized average; 4 Cas; multiple models confuse some display programs; pre-release file NADH Peroxidase (Streptococcus faecalis) (1npx: 1npx [2tpr.A] [3grs] [3lad.A]) 1npx 2.16 tetramer (a4) - 1 chain given [447]; Cys 42 oxidized to cysteic acid; 1 FAD and 369 waters; pre-release file 2npx 2.4 tetramer (a4) - 1 chain given [447]; Cys 42 oxidized to cysteic acid; 1 FAD and 369 waters; pre-release file NC41 Fab Complex (Influenza virus A/Whale/Maine/1/84) (1nca.H: 2ig2.H [2ig2.L] [1ige.A] [2cd4]) (1nca.L: 2ig2.L [2ig2.H] [1ige.A] [2cd4]) DUP1nca 2.5 dimer + neuraminidase avian antigen - 3 chains given [214, 221 + 470]; wt; 1 Ca, NAGs, MANs, and waters; pre-release file DUP1ncb 2.5 dimer + neuraminidase avian antigen - 3 chains given [214, 221 + 470]; 1 Ca, NAGs, MANs, and waters; pre-release file DUP1ncc 2.5 dimer + neuraminidase avian antigen - 3 chains given [221, 214 + 470]; H:E56K, K91T, and L116V mutant; 1 Cl, NAGs, and MANs; pre-release file DUP1ncd 2.9 dimer + neuraminidase whale antigen - 3 chains given [221, 214 + 470]; 1 Ca, NAGs, MANs, and waters; pre-release file Neurophysin II (Bos taurus) (1bn2.1: 1bn2.1) 1bn2 2.8 CA monomer + dipeptide (4a + 5p) - 9 chains given [95 + 2]; 5 p-iodo-phe-tyr peptides Neuraminidase (Influenza virus - subtype N2 A/Tokyo/3/67) Hydrophobic N-terminal membrane anchor removed. (2bat: 2bat [2nn9] [1nsb.A]) 2bat 2.0 tetramer - 1 chain given [388]; SIA, Ca, NAGs, MANs, NGLs, FUCs, and waters; 2 res differ from 1nn2; pre-release file 1nn2 2.2 tetramer - 1 chain given [388]; 1 Ca, 9 NAGs, 6 alpha-D-mannoses, 1 4-sulfate-N,acetylgalactosamine, 1 fucose, and 86 waters; has hydrogens Neuraminidase N9 (Avian influenza virus - A/Tern/Australia/G70C/75) (2nn9: 2nn9 [2bat] [1nsb.A]) 1nca 2.5 monomer? + Fab dimer - 3 chains given [470, 214 + 221]; wt; 1 Ca, NAGs, MANs, and waters; pre-release file 1ncb 2.5 monomer? + Fab dimer - 3 chains given [470, 214 + 221]; N:N329D mutant; 1 Ca, NAGs, MANs, and waters; pre-release file 1ncc 2.5 monomer? + Fab dimer - 3 chains given [470, 214 + 221]; N:I368R mutant; 1 Cl, NAGs, and MANs; pre-release file 2nn9 2.2 monomer? [388]; S370L mutant; reference structure for other mutants; 1 Ca, 4 NAGs, 5 alpha-D-mannoses, and 93 waters 3nn9 2.3 monomer? [388]; N329D mutant; 1 Ca, 4 NAGs, 5 alpha-D-mannoses, and 93 waters 4nn9 2.3 monomer? [388]; I368R mutant; 1 Ca, 4 NAGs, 5 alpha-D-mannoses, and 89 waters 5nn9 2.3 monomer? [388]; A369D mutant; 1 Ca, 4 NAGs, 5 alpha-D-mannoses, and 89 waters 6nn9 2.3 monomer? [388]; K432N mutant; 1 Ca, 4 NAGs, 5 alpha-D-mannoses, and 87 waters Neuraminidase N9 (Influenza virus A/Whale/Maine/1/84) (1ncd.N: 2nn9 [2bat] [1nsb.A]) 1ncd 2.9 monomer? + Fab dimer - 3 chains given [470, 214 + 221]; 1 Ca, NAGs, MANs, and waters; pre-release file Neuraminidase Sialidase (Influenza virus - strain B, Beijing 1/87) (1nsb.A: 1nsb.A [2nn9] [2bat]) 1nsb 2.2 dimer? (a2) - 2 chains given [390]; 2 NAGs, 3 Ca++s, 1332 waters; pre-release file Alpha-Neurotoxin (Dendroapsis polylepsis polylepsis) (1ntx: 3ebx [1cdt.A] [1nbt.A] [2abx.A] [2ctx]) 1ntx NMR monomer? - 20 models given [62]; pre-release file Neurotoxin I (Stichodactyla helianthus) (1sh1: 1sh1 [1atx]) 1sh1 NMR monomer [48]; energy minimized average structure; pH 5.0; 300K 2sh1 NMR monomer - 8 models included [48]; pH 5.0; 300K; multiple models confuse some display programs Neutral Protease (Bacillus cereus, strain DSM 3101) (1npc: 3tln [1ezm]) 1npc 2.0 monomer? [317]; 4 Cas, 1 Zn, and waters; pre-release file Nitrite Reductase (Achromobacter cycloclastes) (1nrd: 1nrd) 1nrd 2.3 CA trimer - 1 chain given [333]; 2 Cus and 1 water Nitrogenase Iron Protein (Azotobacter vinelandii) (1nip.A: 1nip.A) 1nip 2.9 dimer (a2) - 2 chains given [289]; MoO4s, Fe4S4, and ADP; pre- release file Oncomodulin (Rattus norvegicus) (1rro: 1rro [5cpv] [4tnc] [4icb]) 1omd 1.85 monomer [108]; 3 Ca++s and 87 waters 1rro 1.3 monomer [108]; 2 Ca++s and waters; pre-release file Ovalbumin (Gallus domesticus) (1ova.A: 1ova.A [{7api.A 7api.B}]) 1ova 1.95 monomer - 4 chains given [386]; 3 residues phosphorylated; 4 NAGs, 1 Ca, and 678 waters Ovomucoid Third Domain (Coturnix coturnix japonica) (1ovo.A: 1ovo.A [1tgs.I] [2bus]) {inhibit} 1ovo 1.9 monomer, but crystallographically an octamer (a8) - 4 chains given [56]; part of protein; 46 waters 3ovo 1.55 monomer [56]; part of protein; 34 waters Ovomucoid Third Domain (Meleagris gallopavo) (3sgb.I: 1ovo.A [1tgs.I] [2bus]) {inhibit} DUP1cho 1.8 ovomucoid inhibitor + proteinase - 2 chains given [56 + 245]; 221 waters DUP1ppf 1.8 ovomucoid inhibitor + proteinase - 2 chains given [56 + 218]; NAGs, FUCs, Mans, Glcs, and waters; pre-release file DUP3sgb 1.8 ovomucoid inhibitor + proteinase - 2 chains [56 + 185]; super- sedes 2sgb; numbering has gaps; 182 waters Ovomucoid Third Domain (Lophura nycthemera) (2ovo: 1ovo.A [1tgs.I] [2bus]) {inhibit} 2ovo 1.5 monomer [56]; part of protein; 31 waters 4ovo 2.50 monomer [56]; part of protein; 25 waters Ovotransferrin (Duck) (1ovb: 1lfg) 1ovb 2.3 monomer? [159]; domain II from N-terminal lobe; Fe, CO3, and waters; pre-release file 1-Beta-Mercaptopropionate Oxytocin (synthetic) (1xy1.A: 1gmf 80-85 and 1ald 286-291) 1xy1 1.04 monomer - 2 chains given [8]; wet form; Hs; N termini - beta-mercaptopropionates; C termini - amides; 13 waters 1xy2 1.20 monomer [8]; dry form; Hs; N terminus - beta-mercapto- propionate; C terminus - amides; 7 waters Avian Pancreatic Polypeptide (Meleagris gallopavo) (1ppt: 1ppt [1bba]) 1ppt 1.37 dimer (a2) - 1 chain given [36]; Zn++; difficult to make complete dimer Pancreatic Polypeptide (Bos taurus) (1bba: 1bba [1ppt]) 1bba NMR monomer [36]; pre-release file Pancreatic Secretory Trypsin Inhibitor (Sus scrofa) (1tgs.I: 1tgs.I [1ovo.A] [2bus]) {inhibit} DUP1tgs 1.8 monomer + trypsinogen protease - 2 chains [56 + 229]; 1 Ca++, 1 sulfate, and 152 waters Pancreatic Secretory Trypsin Inhibitor (Homo sapiens, transduced in E. coli) (1cgi.I: 1tgs.I [1ovo.A] [2bus]) DUP1cgi 2.3 inhibitor + chymotrypsinogen - 2 chains given [245 + 56]; variant 3 (18Y); 52 waters; pre-release file DUP1cgj 2.3 inhibitor + chymotrypsinogen - 2 chains given [245 + 56]; variant 4 (18L); 56 waters; pre-release file Papain (Carica papaya) (9pap: 9pap [2act]) {pap} 1pad 2.8 monomer [212]; acetyl-ala-ala-phe-alm derivative of C25; super- sedes 2pap; based on 8pap; 32 waters 2pad 2.8 monomer [212]; cysteinyl derivative of C25; based on 8pap; supersedes 3pap; 30 waters 4pad 2.8 monomer [212]; tosyl-methylenyllysyl derivative of C25; based on 8pap; supersedes 5pap; 30 waters 5pad 2.8 monomer + benzoyloxy-gly-phe-gly-methylene inhibitor - 2 chains [212 + 4]; based on 8pap; supersedes 6pap; 30 waters 6pad 2.8 monomer + benxyloxycarbonyl-phenylalanyl-methylenylalanyl inhibitor - 2 chains [212 + 3]; based on 8pap; supersedes 7pap; 30 waters 9pap 1.65 monomer [212]; supersedes 3pad; Cys-25 oxidized; 29 methanols and 195 waters 1pe6 2.1 monomer [204]; E-64-C inhibitor; MOHs and waters; pre-release file 1ppd 2.0 monomer [212]; 2-Hydroxyethylthiopapain; C25 inhibited with bound 2-mercaptoethanol; 211 waters 1ppn 1.61 monomer [212]; E47Q, E118Q, and E135Q mutant; Cys 25 inhibited with bound atom; methanol and waters; pre-release file PAPd Chaperone Protein (Escherichia coli) (3dpa: 3dpa) 3dpa 2.5 CA monomer [218] Parvalbumin (Esox lucius) (1pal: 5cpv [1rro] [4tnc] [4icb]) 1pal 1.65 monomer [108]; pI 4.10; 2 Ca++s, 1 ammonium ion, and 64 waters 2pal 1.8 monomer [108]; pI 4.10; 3 Mn++s and 62 waters 3pal 2.4 monomer [108]; pI 4.10; 2 Ca++s, 1 Mg++, and 95 waters 4pal 1.8 monomer [108]; pI 4.10; 2 Mg++s, 1 Ca++, and 88 waters Parvalbumin Alpha (Triakis semifasciata) (5pal: 5cpv [1rro] [4tnc] [4icb]) 5pal 1.54 monomer [109]; 2 Ca++s and 92 waters; pre-release file PDC-109 (Bos taurus) (1pdc: 1pdc) 1pdc NMR monomer? [45]; domain B; pre-release file Pepsin (Mucor pusillus) (1mpp: 1mpp [3psg] [1rne] [2apr] [4ape]) 1mpp 2.0 monomer? [361]; sulfate and waters; pre-release file Pepsin (Sus scrofa) (3psg: 3psg [1rne] [2apr] [4ape] [1mpp]) {1-174, 175-326: ac_prot} 3pep 2.3 monomer [326]; 2 ethanols and 206 waters 4pep 1.8 monomer [326]; supersedes 1pep; 1 phosphate and 187 waters 5pep 2.34 monomer [326]; supersedes 2pep; 371 waters; 2 residues differ from 3pep, 4pep, and 3psg 1psa 2.9 dimer? + peptides (a2 + p2) - 4 chains given [370 + 4]; zymogen; D263N mutant; waters; pre-release file 2psg 1.8 monomer [370]; zymogen; 3 phosphoryls and 237 waters 3psg 1.65 monomer [370]; zymogen; supersedes 1psg; 180 waters Phaseolin (Phaseolus vulgaris) (1phs: 1phs) 1phs 3.0 CA dodecamer (4[abc]) - 3 chains given [397]; crystallizes as tetramer of trimers Phosphocarrier III GLC Fast (Escherichia coli) (1f3g: 1f3g [1gpr]) 1f3g 2.1 monomer [151]; 22 waters; pre-release file Phosphofructokinase (Bacillus stearothermophilus) (4pfk: 1pfk.A) {kinase} 3pfk 2.4 tetramer (a4) - 1 chain given [319]; unliganded; 10 incomplete sidechains; 2 phosphates and 91 waters 4pfk 2.4 tetramer (a4) - 1 chain given [319]; 1 fructose-6-phosphate, 2 ADPs, 2 Mg++s, and 70 waters; 3 incomplete sidechains 5pfk 7.0 CA tetramer (a4) - 1 chain given [319]; inhibitor 2-phosphoglycolate Phosphofructokinase (Escherichia coli) (1pfk.A: 1pfk.A) {kinase} 1pfk 2.4 tetramer (a4) - 2 chains given [320]; 2 fructose-1,6-bisphos- phates, 4 ADPs, 4 Mg++s and 277 waters 2pfk 2.4 tetramer (2ab?) - 4 chains given, but 2 are part of one tetramer & the other two are part of another [320]; chains A and B differ from chains C and D; unliganded; 347 waters Phosphoglucomutase (Lepus cuniculus) (2pmg.A: 2pmg.A) 2pmg 2.7 dimer? (a2) - 2 chains given [561]; pre-release file 6-Phosphogluconate Dehydrogenase (Ovis orientalis aries) (1pgd: 1pgd) 1pgd 2.5 dimer (a2) - 1 chain given [482]; 1 sulfate and 61 waters; pre-release Phosphoglycerate Kinase (Equus caballus) (2pgk: ???) 2pgk 3.0 monomer? [407]; all residues UNK Phosphoglycerate Kinase (Saccharomyces cerevisiae) (3pgk: 3pgk) {pgk} 3pgk 2.5 monomer [416]; supersedes 1pgk; 1 ATP, 1 Mg++, and 1 3-phospho- glycerate Phosphoglycerate Mutase (Saccharomyces cerevisiae) (3pgm: 3pgm) {pgm} 3pgm 2.8 tetramer (a4) - 1 chain given [241]; supersedes 1pgm; 1 3-phosphoglycerate and 2 sulfates Phospholipase A2 (Agkistrodon piscivorus piscivorus) (1ppa: 1ppa [4bp2] [1bbc] [1pp2.L]) 1ppa 2.0 monomer [121]; Lys 49 variant; cyclohexamine and waters; pre-release file Phospholipase A2 (Bos taurus l.) (4bp2: 4bp2 [1bbc] [1pp2.L] [1ppa]) {plipase} 1bp2 1.7 monomer [123]; 1 Ca++, 2 2-methyl-2,4-pentanediols, 106 waters 2bp2 3.0 monomer [130]; zymogen, with 7 res leader; coordinates for the leader peptide are not included 3bp2 2.1 monomer [123]; transaminated; 1 Ca++, 1 pyruvoyl group, and 86 waters 4bp2 1.6 monomer [130]; zymogen, with 4 res leader, not seen in density; 1 Ca++, 2 2-methyl-2,4-pentanediols, and 60 waters 2bpp 1.8 monomer [123]; cloned gene; 1 Ca; pre-release file 1bpq 1.8 monomer [123]; K56M mutant; 1 Ca; pre-release file Phospholipase A2 (Crotalus atrox) (1pp2.L: 1pp2.L [1bbc] [4bp2] [1ppa]) {plipase} 1pp2 2.5 dimer (a2) - 2 chains given [122]; 137 waters Phospholipase A2 (Homo sapiens) (1bbc: 1bbc [4bp2] [1pp2.L] [1ppa]) 1bbc 2.2 monomer? [124]; 87 waters; pre-release file Phospholipase A2 (Sus Scrofa) (4p2p: 4bp2 [1bbc] [1pp2.L] [1ppa]) {plipase} 1p2p 2.6 monomer [124]; 2 Ca++s and 5 waters 3p2p 2.1 monomer - 2 chains given [119]; D59S, S60G, DEL(62- 66), & N67Y mutant; 3 Ca++s and 205 waters 4p2p 2.4 monomer [124]; independent refinement of 1p2p data; 2 Ca++s and 8 waters 5p2p 2.4 monomer - 2 chains given [119]; W3F, L31W, D59S, S60G, DEL(62-66), N67Y mutant; 3 Ca++s, 2 R-dodecanoyl-amino-hexanol- phosphoglycols, and 126 waters N-(5' Phosphorybosyl) Anthranilate Isomerase : Indol-3-glycerol-phosphate Synthase (Escherichia coli) (1pii: 1pii) 1pii 2.0 monomer? [452]; 2 phosphates and waters; pre-release file Photoactive Yellow Protein (Ectothiorhodospira halophila) (1phy: 1phy) 1phy 2.4 CA monomer? - 1 chain [126] Photosynthetic Reaction Center (Rhodopseudomonas sphaeroides) (4rcr.H: 4rcr.H [1prc.H]) (4rcr.L: 1prc.L [1prc.M]) (4rcr.M: 1prc.M [1prc.L]) 2rcr 3.1 trimer (abc) - 3 chains given [282, 308, + 260]; BCLs, BPHs, UQ1; different depositor from 4rcr; pre-release file 4rcr 2.8 trimer (abc) - 3 chains given [281, 307, + 260]; BCLs, BPHs, UQ1; different depositor from 2rcr; pre-release file Photosynthetic Reaction Center (Rhodopseudomonas viridis) (1prc.C: 1prc.C) {prc-1} (1prc.H: 1prc.H [4rcr.H]) {prc-2} (1prc.L: 1prc.L [1prc.M]) {prc-3} (1prc.M: 1prc.M [1prc.L]) {prc-4} 1prc 2.3 tetramer (abcd) - 4 chains given [336, 273, 323, + 259]; membrane protein - solvent accessibility will need to be re- interpreted; 4 bacteriochlorophyll Bs, 2 bacteriopheophytin Bs, 1 Fe++, 1 menaquinone-7, 4 protoporphyrin IXs with Fe++, 1 dihydroneurosporene, 1 ubiquinone-1, 2 lauryl dimethylamine- oxides, 7 sulfates, and 201 waters C-Phycocyanin (Fremyella diplosiphon) (1cpc.A: 1cpc.A [1cpc.B]) (1cpc.B: 1cpc.B [1cpc.A]) 1cpc 1.66 dodecamer (6ab) - 4 chains given [162 + 172]; chains B and L have 1 residue different; 6 phycocyanobilins, 2 methyls for gamma-N-methyl asparagines, and 243 waters Tissue Plasminogen Activator - Kringle 2 (Homo sapiens) (1tpk.A: 1tpk.A [1pk4] [2pf1]) 1pk2 NMR monomer [90]; AHA; pre-release file 1tpk 2.4 monomer (a3) - 3 chains given [88]; DEL1-2; 3 Cl's and 91 waters Plasminogen Kringle 4 (Homo sapiens) (1pk4: 1pk4 [1tpk.A] [2pf1]) 1pk4 1.9 monomer [81]; 1 sulfate and 96 waters; no SEQRES records; pre-release file 2pk4 2.25 monomer [80]; 1 epsilon-aminocaproic acid, 1 sulfate and 106 waters; no SEQRES records; pre-release file Plastocyanin (Enteromorpha prolifera) (7pcy: 1pcy [1paz]) {plasto} 7pcy 1.8 monomer [98]; Hs included; 1 Cu and 105 waters Plastocyanin (Phaseolus vulgaris) (9pcy: 1pcy [1paz]) 9pcy NMR monomer - 16 models given [99]; 1 Cu; multiple models confuse some display programs; pre-release file Plastocyanin (Populus nigra variant italica) (1pcy: 1pcy [1paz]) {plasto} 1pcy 1.6 monomer [99]; pH 6.0; 1 Cu++ and 44 waters 2pcy 1.8 monomer [99]; apo; pH 6.0; 42 waters 3pcy 1.9 monomer [99]; 1 Hg++ and 59 waters 4pcy 2.15 monomer [99]; crosslinked with glutaraldehyde; 1 Cu+ and 34 waters 5pcy 1.80 monomer [99]; pH 7.0; 1 Cu+ and 44 waters 6pcy 1.90 monomer [99]; pH 3.8; 1 Cu+ and 48 waters 1plc 1.33 monomer [99]; supersedes 1pcy; pH 6.0; 1 Cu++ and 110 waters; pre-release file Poliovirus, Type I, Mahoney Strain (Homo sapiens) (2plv.1: 2plv.1 [4rhv.1] [1r1a.1]) {virus} (2plv.2: 2plv.2 [1bbt.2] [1tme.2]) {virus} (2plv.3: 2plv.3 [1bbt.3] [2mev.3] [1tme.3]) {virus} (2plv.4: 2plv.4) 2plv 2.88 240mer (60abcd) - 4 chains given [302, 272, 238, + 69]; 1 myristate, 1 sphingosine, and 479 waters Polypeptide Chymotrypsin Inhibitor PCI-1 (Solanum suberosum) (4sgb.I: 4sgb.I) DUP4sgb 2.1 monomer + proteinase B - 2 chains [51 + 185] ; 1 Ca++, 2 sulfates, and 179 waters Porin (Rhodobacter capsulatus) (2por: 2por) 2por 1.8 trimer - 1 chain given [301]; membrane protein; Cas and waters; pre-release file Potato Carboxypeptidase A Inhibitor (Solanum suberosum) (4cpa.I: 4cpa.I) DUP4cpa 2.5 inhibitor + carboxypeptidase A - 2 chains [38 + 307]; supersedes 1cpa; 1 Zn++ Protease Omega (Carica papaya) (1ppo: 9pap [2act]) 1ppo 1.8 monomer [216]; Cys 25 with Hg++; 133 waters; pre-release file Protein A (Staphylococcus aureus) (1fc2.C: 1fc2.C) DUP1fc2 2.8 monomer + antibody dimer (a2) - 2 chains given [58 + 224]; fragment B only; half of Ig given; 1 fucose, 1 D-galactose, 3 alpha-D-mannoses, 4 N-acetyl-D-glucosamines, and 1 sulfate Protein G (Streptococcus Lancefield Group G and Streptococcus strain GX7805) (1pgx: 1pgx) 2igg NMR monomer? - 27 models given [61]; domain II; pre-release file 2igh NMR monomer? - 24 models given [61]; domain III; pre-release file 1pgx 1.66 monomer? [83]; B2 domain; 59 waters Protein G (Streptomyces griseus) (2gb1: 1pgx) 1gb1 NMR monomer - 60 models given [56]; B1 domain; multiple models confuse some display programs; pre-release file 2gb1 NMR monomer [56]; B1 domain; energy-minimized average structure; pre-release file Proteinase A (Streptomyces griseus, strain K1) (2sga: 2sga [2alp]) {s_prot} 2sga 1.5 monomer [181]; supersedes 1sga; sequence numbered as chymo- trypsinogen - gaps; 220 waters 3sga 1.8 monomer + ace-PAPF-aldehyde inhibitor - 2 chains given [181 + 5]; sequence numbered as chymotrypsinogen - gaps; 191 waters 4sga 1.8 monomer + ace-PAPF inhibitor - 2 chains [181 + 5]; sequence numbered as chymotrypsinogen - gaps; 184 waters 5sga 1.8 monomer + acd-PAPY inhibitor - 2 chains [181 + 5]; sequence numbered as chymotrypsinogen - gaps; 1 Na+ and 185 waters 1sgc 1.8 monomer [181]; 1 chymostatin A; seq numbers as for 2sga Proteinase B (Streptomyces griseus, strain K1) (3sgb.E: 2sga [2alp]) {s_prot} 3sgb 1.8 monomer + ovomucoid inhibitor - 2 chains [185 + 56]; supersedes 2sgb; numbering has gaps; 182 waters 4sgb 2.1 monomer + potato inhibitor - 2 chains [185 + 51]; 1 Ca++, 2 sulfates, and 179 waters Proteinase K (Tritirachium album limber) (2prk: 2prk [2tec.E] [1cse.E]) {sbt} 2prk 1.5 monomer [279]; pseudodimer in crystal; 2 Ca++s and 178 waters 3prk 2.2 monomer + inhibitor - 2 chains given [279 + 4]; methoxysuccinyl group, 1 Ca++, and waters; pre-release file Proteinase Inhibitor IIA (Bos taurus) (2bus: 2bus [1tgs.I] [1ovo.A]) 1bus NMR monomer - 5 models given [57]; multiple models confuse some display programs 2bus NMR monomer [57]; energy minimized structure Protocatechuate 3,4-Dioxygenase (Pseudomonas aeruginosa) (1pcd.A: 1pcd.A [1pcd.B]) (1pcd.B: 1pcd.B [1pcd.A]) 1pcd 2.8 CA dimer? - 2 chains given [200 + 237]; 1 Fe Pseudoazurin (Alcaligenes faecalis, strain S-6) (1paz: 1paz [1pcy]) {plasto} 1paz 1.55 monomer [123]; oxidized Cu++ at pH 6.8; 93 waters 2paz 2.0 monomer [123]; 1 Cu++ and 89 waters Purine Nucleoside Phosphorylase (Homo sapiens) (1ula: 1ula) 1ula 2.75 trimer - 1 chain given [289]; supersedes 2pnp; 2 sulfates 1ulb 2.75 trimer - 1 chain given [289]; 1 guanine and 2 sulfates Inorganic Pyrophosphatase (Saccharomyces cerevisiae) (1pyp: 1pyp) {pyp} 1pyp 3.0 dimer (a2) - 1 chain given [285] Pyruvate Kinase (Felis domestica) (1pyk: ???) 1pyk 2.6 CA tetramer (a4?) - 1 chain given [432]; all residues UNK H-RAS P21 Protein (Homo sapiens) (5p21: 5p21) 121p 1.54 monomer? [166]; catalytic domain; 1 GTP, 1 Mg, and 195 waters; pre-release file 221p 2.3 monomer? [166]; catalytic domain; D38E and A122G mutant; GTP, Mg, and waters; pre-release file 321p 1.4 monomer? [166]; catalytic domain; G12P and A122G mutant; GTP, Mg, and waters; pre-release file 421p 2.2 monomer? [166]; catalytic domain; G12R and A122G mutant; GTP, Mg, and waters; pre-release file 521p 2.6 monomer? [166]; catalytic domain; G12V, A59T, and A122G mutant; GTP and Mg; pre-release file 621p 2.4 monomer? [166]; catalytic domain; Q61H and A122G mutant; GTP, Mg, and waters; pre-release file 721p 2.0 monomer? [166]; catalytic domain; Q61L and A122G mutant; GTP, Mg, and waters; pre-release file 5p21 1.35 monomer? - 1 chain [166]; 1 guanosine-5'-(beta,gamma-imido) triphosphate, 1 Mg++ and 211 waters; catalytic domain 1q21 2.2 monomer? [171]; supersedes 2p21; catalytic domain; 1 Mg++ (or Ca++), 1 guanosine diphosphate, and 39 waters 2q21 2.2 monomer? [171]; supersedes 3p21; catalytic domain; G12V mutant; 1 Mg++ (or Ca++), 1 guanosine diphosphate, and 40 waters 4q21 2.2 monomer? [189]; catalytic domain; 1 Mg++ (or Ca++), 1 guanosine diphosphate, and 78 waters 6q21 1.95 monomer? - 4 chains given [171]; catalytic domain; chain C is best ordered; 4 Mg++s (or Ca++s), 4 GDPCPs, and 453 waters Rat Mast Cell Protease II (Rattus rattus) (3rp2.A: 3rp2.A [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1hne.E] [1tgn] [1ton] [2cp1] [3est] [1sgt]) {s_prot} 3rp2 1.9 monomer - 2 chains given [224]; residue numbering based on chymotrypsin; 123 waters Rec-A Protein (Escherichia coli) (2reb: 2reb) 1rea 2.7 CA monomer? [352]; 1 ADP; pre-release file 2reb 2.3 monomer? [352]; 136 waters; pre-release file Relaxin (Sus scrofa) (6rlx.A: 6rlx.A) (6rlx.B: 6rlx.B) 1rlx --- dimer? - 2 chains given [22 + 30]; non-experimental; based on insulin 2rlx --- dimer? - 2 chains given [22 + 30]; non-experimental 3rlx --- dimer? - 2 chains given [22 + 30]; non-experimental 4rlx --- dimer? - 2 chains given [22 + 30]; non-experimental 6rlx 1.5 dimer? - 4 chains given [23, 23, 27, + 25]; waters; pre-release file Renin (Homo sapiens) (1rne: 1rne [3psg] [2apr] [4ape] [1mpp]) 1bbs 2.8 monomer? [335]; recombinant glycosylated form; pre-release file 1rne 2.4 monomer? [340]; NAG, C6O, and waters; pre-release file 2ren 2.5 monomer? [340]; E184Q mutant; AGN; pre-release file Repressor of Primer (ColE1 ROP) (Escherichia coli) (1rop.A: 1rop.A) 1rop 1.7 dimer (a2) - 1 chain given [63]; 48 waters 1rpp NMR dimer (a2) - 1 dimeric model given [63]; "representative" structure; pre-release file 1rpr NMR dimer (a2) - 10 dimeric models given [63]; multiple models confuse some display programs; pre-release file Retinol Binding Protein (Homo sapiens) (1rbp: 1rbp [1bbp.A] [2apd]) 1brp 2.5 monomer [182]; holo; 1 retinol and waters; pre-release file 1brq 2.5 monomer [182]; apo; waters; pre-release file 1rbp 2.0 monomer [182]; 1 retinol and 153 waters Rhinovirus 14 Coat Protein (Homo sapiens) (4rhv.1: 4rhv.1 [2plv.1] [1r1a.1]) {virus} (4rhv.2: 2plv.2 [1bbt.2] [1tme.2]) {virus} (4rhv.3: 2plv.3 [1bbt.3] [2mev.3] [1tme.3]) {virus} (4rhv.4: 2plv.4) 240mer (60abcd) - 4 chains given [289, 262, 236, + 68]; icosohedral 1r08 3.0 with antiviral agent (WIN VIII) 1r09 2.9 with antiviral agent (WIN R61837); dimethyl sulfoxide; 198 waters 2r04 3.0 supersedes 1r04; with antiviral agent (WIN IV); 4 waters 2r06 3.0 supersedes 1r06; with antiviral agent (WIN VI); 5 waters 2r07 3.0 supersedes 1r07; with antiviral agent (WIN VII) 4rhv 3.0 supersedes 2rhv; 274 waters 2rm2 3.0 supersedes 1rm2; with antiviral agent (WIN II); 2 waters 1rmu 3.0 chain 1: C199Y mutant; Tris+ and 261 waters 2rmu 3.0 chain 1: V188L mutant; 272 waters 2rr1 3.0 supersedes 1rr1; with antiviral agent (WIN I[R]); 7 waters 2rs1 3.0 supersedes 1rs1; with antiviral agent (WIN I[S]); 8 waters 2rs3 3.0 supersedes 1rs3; with antiviral agent (WIN III[S]); 4 waters 2rs5 3.0 supersedes 1rs5; with antiviral agent (WIN V[S]); 2 waters Rhinovirus Serotype 1A Coat Protein (Homo sapiens) (1r1a.1: 1r1a.1 [2plv.1] [4rhv.1]) {virus} (1r1a.2: 2plv.2 [1bbt.2] [1tme.2]) {virus} (1r1a.3: 2plv.3 [1bbt.3] [2mev.3] [1tme.3]) {virus} (1r1a.4: 2plv.4) 1r1a 3.2 240mer (60abcd) - 4 chains given [287, 263, 238, + 44]; icoso- hedral; 1 sucrose and 274 waters Rhodanese (Bos taurus) (1rhd: 1rhd) {1-146, 152-293: rhd} 1rhd 2.5 monomer [293]; S bonded to SG of C247 Ribonuclease A (Bos taurus) (7rsa: 7rsa) {rsa} 2aas NMR monomer - 16 models given [124]; His's in position A; pre-release file 2aau NMR monomer - 16 models given [124]; His's in position B; pre-release file 1rat 1.5 monomer [124]; temp: 98K; pre-release file 2rat 1.5 monomer [124]; temp: 130K; pre-release file 3rat 1.5 monomer [124]; temp: 160K; pre-release file 4rat 1.5 monomer [124]; temp: 180K; pre-release file 5rat 1.5 monomer [124]; temp: 220K; pre-release file 6rat 1.5 monomer [124]; temp: 240K; pre-release file 7rat 1.5 monomer [124]; temp: 260K; pre-release file 8rat 1.5 monomer [124]; temp: 300K; pre-release file 9rat 1.5 monomer [124]; temp: 320K; pre-release file 1rbb 2.5 monomer - 2 chains given [124]; B 1rbc 2.0 monomer (cut into two) - 2 chains given [16 + 104]; S; M13A mutant; sulfate and waters; pre-release file 1rbd 1.7 monomer (cut into two) - 2 chains given [16 + 104]; S; M13ABA mutant; sulfate and waters; pre-release file 1rbe 1.75 monomer (cut into two) - 2 chains given [16 + 104]; S; M13F mutant; sulfate and waters; pre-release file 1rbf 1.8 monomer (cut into two) - 2 chains given [16 + 104]; S; M13G mutant; sulfate and waters; pre-release file 1rbg 1.8 monomer (cut into two) - 2 chains given [16 + 104]; S; M13I mutant; sulfate and waters; pre-release file 1rbh 1.7 monomer (cut into two) - 2 chains given [16 + 104]; S; M13L mutant; sulfate and waters; pre-release file 1rbi 1.8 monomer (cut into two) - 2 chains given [16 + 104]; S; M13V mutant; sulfate and waters; pre-release file 3rn3 1.45 monomer [124]; supersedes 1rn3; 1 sulfate anion and 107 waters 1rnc 1.5 monomer [124]; cytidylyl-2'5'-guanosine, sulfate, and waters; pre-release file 1rnd 1.5 monomer [124]; deoxycytidylyl-2'5'-guanosine, sulfate, and waters; pre-release file 1rns 2.0 monomer - single chain of 1rn3 split into 2 chains [20 + 104]; S 2rns 1.6 monomer - single chain of 1rn3 split into 2 chains [20 + 104]; S; pH 4.75; sulfate and waters; pre-release file 1rnu 1.6 monomer [124]; S; pH 5.5; sulfate and waters; pre-release file 1rnv 1.6 monomer [124]; S; pH 4.75; sulfate and waters; pre-release file 5rsa 2.0 monomer [124]; joint x-ray & neutron - Hs; supersedes 4rsa; 1 phosphate and 128 deuterated waters 6rsa 2.0 monomer [124]; joint x-ray & neutron; 1 uridine vanadate and 128 deuterated waters 7rsa 1.26 monomer [124]; phosphate-free; joint x-ray & neutron; 1 2-methyl-2-propanol and 189 deuterated waters 8rsa 1.8 monomer (a2) - 2 chains given [124]; phosphate-free; 2 N-acetyl- deoxythymidines and 246 waters 9rsa 1.8 dimer (a2) - 2 chains given [124]; phosphate-free; 2 N-acetyl- deoxyuridines and 181 waters 1rsm 2.0 monomer [124]; cross-linked with 1 dinitrophenylene; 75 waters 1rta 2.5 monomer [124]; 1 thymidylic acid tetramer; pre-release file 1rtb 2.5 monomer [124]; 1 thymidylic acid tetramer; pre-release file 1srn 1.8 dimer (ab) - 2 chains given [118 + 14]; semi-synthethic - chains are portions of RNase A; 1 sulfate and 115 waters Ribonuclease H (Escherichia coli) (2rn2: 2rn2) 1rnh 2.0 monomer [155]; 4 selenomethionines in place of methionines; 1 sulfate; 86 waters 2rn2 1.48 monomer [155]; pre-release file Ribonuclease Ms (Aspergillus saitoi) (1rms: 3rnt) 1rms 1.9 monomer [105]; 1 3' guanylic acid and 24 waters Ribonuclease Sa (Streptomyces aureofaciens) (1sar.A: 1sar.A) 1gmp 1.7 monomer - 2 chains given [96]; 2 2'-guanosine monophosphates, 1 sulfate, and waters; EMBL data used; pre-release file 1gmq 1.8 monomer - 2 chains given [96]; 1 sulfate and waters; pre-release file 1gmr 1.77 monomer - 2 chains given [96]; 2 2'-guanosine monophosphates, 1 sulfate, and waters; UCLA data used; pre-release file 1sar 1.8 monomer - 2 chains given [96]; 1 sulfate and 240 waters 2sar 1.8 monomer - 2 chains given [96]; 1 3'-guanylic acid (GMP), 2 sulfates, and 222 waters Ribonuclease T1 (Aspergillus oryzae) (3rnt: 3rnt) {rnt} 2aad 2.0 monomer - 2 chains given [104]; isozyme 2' - H40K mutant; 2'-GMPs, Cas, and waters; pre-release file 1rgk 1.87 monomer [104]; E46Q mutant; 2'AMP, 1 Ca++, and 86 waters 1rgl 2.0 monomer [104]; E46Q mutant; 2'GMP, 1 Ca++, and 81 waters 1rn4 1.8 monomer [104]; H92A mutant; 1 Ca++ and 82 waters 1rnt 1.9 monomer [104]; 1 2'guanylic acid and 91 waters 2rnt 1.8 monomer [104]; 1 guanylyl-2'5'-guanosine, 1 Ca++, and 105 waters 3rnt 1.8 monomer [104]; 1 Ca++, 1 vanadate, and 162 waters 4rnt 2.2 monomer [104]; H92A mutant; 70 waters 5rnt 3.2 monomer [104]; 1 guanosine-3'5'-bisphosphate; 83 waters 6rnt 1.8 monomer [104]; 1 2'-adenylic acid, 1 Ca++, and 104 waters 7rnt 1.9 monomer [104]; Y45W mutant; 1 2'-adenylic acid, 1 Ca++, and 75 waters 8rnt 1.8 monomer [104]; 1 Zn++ and 104 waters 9rnt 1.5 monomer [104]; 1 Ca++ and 121 waters D-Ribose Binding Protein (Escherichia coli, K12) (1dri: 1dri [2gbp]) 1dri 1.7 monomer [271]; has hydrogens; waters; pre-release file 5S Ribosomal RNA (Xenopus laevis) 1rrn --- monomer [118]; non-experimental model; pre-release file Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (RUBISCO) (Nicotiana tabacum) (3rub.L: 3rub.L [5rub.A]) (3rub.S: 3rub.S) 3rub 2.0 dimer? (ab) - 2 chains given [477 + 123]; 3 sulfates and 216 waters 4rub 2.7 dimer? (ab) - 8 chains given [477 + 123]; A:M405G, S:E88G variant; 4 carboxylic groups on A:K201s, 4 2-carboxyarabinitol- 1,5-biphosphates, and 4 Mg++s Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (RUBISCO) (Rhodospirillum rubrum) (5rub.A: 5rub.A [3rub.L]) 1rba 2.6 dimer (a2) - 2 chains given [466]; D193N mutant; SEQRES records have unmutated seq; pre-release file 5rub 1.7 dimer (a2) - 2 chains given [490]; fusion protein with 24 residues of beta galactosidase at N-terminus; supersedes 2rub; 736 waters 9rub 2.6 dimer (a2) - 2 chains given [466]; 2 carboxylic groups on K191s, 2 ribulose-1,5-bisphosphates, and 2 Mg++s 1rus 2.9 dimer (a2) - 2 chains given [490]; fusion protein as 5rub; 2 3-phosphoglycerates 2rus 2.3 dimer (a2) - 2 chains given [490]; fusion protein as 5rub; 2 carbamyl activator groups, 2 Mg++s, and 714 waters Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (RUBISCO) (Spinacia oleracia) (8rub.L: 3rub.L [5rub.A]) (8rub.S: 3rub.S) 8rub 2.4 16mer? (a8b8) - 2 chains given [123 + 475]; 1 Mg++, 1 carboxylic group (on Lys 201), and 1 2-carboxyarabinitol-1,5-bisphosphate RNA (Synthetic) 1rna 2.25 dimer (a2) - 2 chains given; UUAUAUAUAUAUAA; 91 waters RNA Intron (Tetrahymena thermophila) 1ipt --- monomer [118]; model of the core structure of the intron in large ribosomal precursor; pre-release file Ricin (Ricinus communis) (1aai.A: 1aai.A) (1aai.B: 1aai.B) 1aai 2.5 dimer? (ab) - 2 chains given [267 + 262]; GALs, GLCs, MANs, NAGs, and waters; pre-release file 1apg 3.0 dimer? (ab) - 1 chain given [267]; chain A only; adenyl- 3'-5' guanosine; pre-release file 1fmp 2.8 dimer? (ab) - 1 chain given [267]; chain A only; FMP; pre- release file 1rtc 2.3 dimer? (ab) - 1 chain given [267]; chain A only; pre-release file Rous Sarcoma Virus Protease (Rous Sarcoma virus, strain PR-C) (2rsp.A: 2rsp.A) {virus_prot} 2rsp 2.0 dimer (a2) - 2 chains given [124]; 252 waters; res 82 L vs. V in 1mvp, otherwise identical Rubredoxin (Clostridium pasteurianum) (4rxn: 4rxn) {rdx} 4rxn 1.2 monomer [54]; oxidized; unconstrained; supersedes 2rxn; 1 Fe+++ and 127 waters 5rxn 1.2 monomer [54]; oxidized; constrained; supersedes 2rxn; 1 Fe+++ and 102 waters Rubredoxin (Desulfovibrio desulfuricans, strain 27774) (6rxn: 4rxn) {rdx} 6rxn 1.5 monomer [46]; 1 Fe and 121 waters Rubredoxin (Desulfovibrio gigas) (1rdg: 4rxn) {rdx} 1rdg 1.4 monomer [53]; oxidized; 1 Fe+++ and 117 waters Rubredoxin (Desulfovibrio vulgaris) (7rxn: 4rxn) {rdx} 7rxn 1.5 monomer [52]; supersedes 3rxn; 1 Fe+++, 1 sulfate, and 180 waters 8rxn 1.0 monomer [52]; 1 Fe++, 1 sulfate, and 102 waters; pre-release file Rubredoxin (Pyrococcus furiosus) (1caa: 4rxn) 1caa 1.8 monomer [53]; oxidized; 1 Fe and 61 waters; pre-release file 1cad 1.8 monomer [53]; reduced; 1 Fe and 37 waters; pre-release file 1zrp NMR monomer - 40 models given [53]; 1 Zn; pre-release file Sarcoplasmic Calcium-Binding Protein (Brancheostoma lanceolatum) (1sas: 1sas) 1sas 2.4 monomer? [185]; isotype II; 3 Cas and 1 water; pre-release file Sarcoplasmic Calcium-Binding Protein (Nereis diversicolor) (2scp.A: 2scp.A) 1scp 3.0 CA monomer - 2 chains given [174]; 6 Ca++s 2scp 2.0 monomer - 2 chains given [174]; 6 Ca++s and 213 waters; pre-release file Satellite Tobacco Necrosis Virus (STNV) (2stv: 2stv) {virus} 2stv 2.5 60mer (a60) - 1 chain given [195]; 3 Ca++s and 158 waters Scorpion Neurotoxin Variant 3 (Centruroides sculpturatus Ewing) (2sn3: 2sn3) {sn3} 1sn3 1.8 monomer [65]; 1 2-methyl-2,4-pentanediol and 72 waters 2sn3 1.2 monomer [65]; 1 2-methyl-2,4-pentanediol and 125 waters; pre-release file Serine Carboxypeptidase II (Triticum vulgaris) (2sc2.A: 2sc2.A) (2sc2.B: 2sc2.B) 2sc2 2.2 CA dimer (ab) - 2 chains given [263 + 160] Silk Fibroin (Bombyx mori) (1slk.A: 1slk.A) (1slk.F: 1slk.F) 1slk --- multimer - 15 chains given [7]; non-experimental; form I; pre-release file 2slk --- multimer - 15 chains given [7]; non-experimental; form II; pre-release file Sindbis Virus Capsid Protein (Sindbis virus) (2snv: 2snv) 1snw 3.0 dimer - 2 chains given [151]; core protein; pre-release file 2snv 2.8 dimer - 1 chain given [151]; core protein; pre-release file Somatotropin (Bos taurus) (1bst: 2hhr.A) 1bst --- monomer? [191]; non-experimental model; pre-release file Sorbitol Dehydrogenase (Ovis aries) (1sdg: 1sdg [8adh]) 1sdg --- monomer? [347]; 1 NAD, 1 Zn, and 1 d-sorbitol; non-experimental Southern Bean Mosaic Virus Coat Protein (SBMV) (4sbv.A: 4sbv.A) {virus} 4sbv 2.8 540mer (a540) - 3 chains given [261]; supersedes 3sbv; 3 Ca++s and 34 waters Staphylococcyl Nuclease (Staphylococcus aureus) (2sns: 2sns) {sns} 1snc 1.65 monomer [149]; 1 3'5'deoxythymidine bisphosphate; 1 Ca++ and 82 waters; 3 residues differ from 2sns 1snm 1.74 monomer [149]; E43D mutant; 1 3'5'deoxythymidine bisphosphate, 1 Ca++, and 60 waters 2snm 1.97 monomer [149]; V66K mutant; 1 2'-deoxythymidine 3'5' diphosphate, 1 Ca, and 41 waters 2sns 1.5 monomer [149]; supersedes 1sns; 1 2'deoxy-3'5'-diphospho- thymidine; 1 Ca++ Streptavidin (Streptomyces avinidii) (1stp: 1stp) 1stp 2.6 monomer? [159]; 1 biotin and 84 waters Streptomyces Subtilisin Inhibitor (Streptomyces albogriseolus, S-3253 and Streptomyces lividans) (2ssi: 2ssi) {ssi} DUP1sic 2.0 CA dimer + 2 protease subtilisins (i2 + a + a) - 2 chains given [113 + 275]; BPN'; inhibitor is a dimer & binds 2 subtilisins DUP2sic 1.8 dimer + protease (i2 + a + a) - 2 chains given [107 + 275]; inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 258 waters; pre-release file DUP3sic 1.8 inhibitor + subtilisin BPN' (a + a + i2) - 2 chains given [107 + 275]; M73K mutant; lividans; inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 273 waters; pre-release file DUP5sic 2.2 monomer? + protease (i + a) - 2 chains given [107 + 275]; M70G, M73K mutant; 2 Ca++s and 273 waters; pre-release file 2ssi 2.6 dimer (a2) - 1 chain given [113]; supersedes 1ssi DUP2tld 2.6 dimer + protease (i2 + a + a) - 2 chains given [110 + 223]; inhibitor is a dimer & binds 2 trypsins; M70G and M73K mutant Subtilisin BPN (Novo) (Bacillus amyloliquefaciens and Bacillus subtilis) (2st1: 1cse.E [2tec.E] [2prk]) {sbt} 2sbt: {nbd} 1sbt: {sbt} 1s01 1.7 monomer [275]; M50F, N76D, G169A, Q206C, Y217K, & N218S mutant; residue 206 may be persulfide; 2 isopropyl alcohols, 1 Ca, and 215 waters 1s02 1.9 monomer [275]; Q19E and Q217E mutant; inhibited, but inhibitor not modeled in; 2 Ca, 1 sulfate, and 118 waters 1sbn 2.1 monomer + L45R mutant Eglin-C inhibitor - 2 chains given [274 + 63]; 2 Ca's and 315 waters; pre-release file 1sbt 2.5 monomer [275]; BPN - P56N, N57P, D61N, S77A, A78S, D86A, A87D, S147T, T148S, and Q250E; 17 waters 2sbt 2.8 monomer [275]; BPN - P56N, N57P, D61N, S77A, A78S, D86A, A87D, S147T, T148S, and Q250E; 1 acetone and 10 waters 1sic 2.0 CA monomer + inhibitor (a + a + i2) - 2 chains given [275 + 113]; BPN'; inhibitor is a dimer & binds 2 subtilisins 2sic 1.8 monomer + inhibitor (a + a + i2) - 2 chains given [275 + 107]; BPN'; inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 258 waters; pre-release file 3sic 1.8 monomer + Streptomyces subtilisin inhibitor (a + a + i2) - 2 chains given [275 + 107]; BPN'; M73K inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 273 waters; pre-release file 5sic 2.2 monomer + Streptomyces subtilisin inhibitor (a + i) - 2 chains given [275 + 107]; BPN'; M70G, M73K inhibitor; 2 Ca++s and 273 waters; pre-release file 2sni 2.1 monomer + chymotrypsin inhibitor - 2 chains given [275 + 83]; E251Q; 2 Ca++s and 168 waters; BPN' 2st1 1.8 monomer [275]; BPN'; 2 Ca++s, 1 sulfate, and 154 waters 1st2 2.0 monomer [275]; BPN'; peroxide inactivated - 3 mets oxidized; 2 Ca++s, 1 sulfate, and 116 waters; 10 residues differ from 1sbt 1sub 1.75 monomer [275]; N218S and S221C mutant; SOXs, Ca, K, ACN, and waters; pre-release file 1suc 1.8 monomer [275]; N218S, S221C, M50F, Y217K, and 75-83 DEL mutant; SOXs, K, ACN, and waters; pre-release file 1sud 1.9 monomer [275]; N218S, S221C, M50F, and Y217K mutant; SOXs, Cas, K, ACN, and waters; pre-release file Subtilisin Carlsberg (Bacillus subtilis) (1cse.E: 1cse.E [2tec.E] [2prk]) {sbt} 1cse 1.2 monomer + inhibitor Eglin-C - 2 chains given [274 + 71]; 2 Ca++s and 432 waters 1sbc 2.5 monomer [275]; 1 Ca++ 2sec 1.8 monomer + inhibitor N-Acetyl-Eglin-C - 2 chains given [274 + 71]; 3 Ca++s and 170 waters Cu, Zn Superoxide Dismutase (Bos taurus) (2sod.B: 2sod.B) {sod} 1cob 2.0 dimer (a2) - 2 chains given [151]; 2 Cu++s, 2 Co++s, and 199 waters; pre-release file 2sod 2.0 dimer (a2) - 4 chains given [151]; supersedes 1sod; acetylated; 4 Cu++s, 4 Zn++s, and 4 waters 3sod 2.1 dimer (a2) - 1 chain given [151]; C6A mutant; acetylated; 1 Cu++ and 1 Zn++; pre-release file Cu, Zn Superoxide Dismutase (Saccharomyces cerevisiae) (1sdy.A: 2sod.B) 1sdy 2.5 tetramer (a4) - 4 chains given [153]; 4 Cus, 4 Zns, and waters; pre-release file Iron Superoxide Dismutase (Pseudomonas ovalis) (3sdp.A: 3sdp.A [1abm.A]) 3sdp 2.1 dimer (a2) - 2 chains given [186]; 2 Fes and waters; pre-release file Mn Superoxide Dismutase (Homo sapiens) (1abm.A: 1abm.A [3sdp.A]) 1abm 2.2 tetramer (a4) - 4 chains given [198]; 4 Mns and waters; pre-release file T4 Endonuclease V (Bacteriophage T4) (1end: 1end) 1end 1.6 monomer [137]; waters; pre-release file Telokin (Meleagris gallopavo) (1tlk: 1tlk) 1tlk 2.8 monomer? [103]; C-terminal domain of myosin light chain kinase; waters; pre-release file Tenascin (Homo sapiens) (1ten: 1ten) 1ten 1.8 monomer [90]; 3rd fibronectin III repeat fragment; waters; pre-release file Thaumatin I (Thaumatococcus danielli Benth) (1thi: 1thi) 1thi 3.2 CA monomer [207] Theiler's Murine Encephalomyelitis Virus Coat Protein (Murine Encephalomyelitis Virus) (1tme.1: 1tme.1 [2mev.1]) (1tme.2: 1tme.2 [1bbt.2] [2plv.2]) (1tme.3: 1tme.3 [1bbt.3] [2mev.3] [2plv.3]) (1tme.4: 1tme.4 [1bbt.4]) 1tme 2.8 240mer (60abcd) - 4 chains given [274 + 267 + 232 + 71]; waters; pre-release file 1tmf 3.5 240mer (60abcd) - 4 chains given [274 + 267 + 232 + 71]; waters; pre-release file Thermitase (Thermoactinomyces vulgaris) (2tec.E: 2tec.E [1cse.E] [2prk]) {sbt} 1tec 2.2 monomer + inhibitor Eglin C [279 + 70]; 2 Ca++s, 1 Na+, and 208 waters 2tec 1.98 monomer + inhibitor Eglin C [279 + 70]; residue 199 may be a W; 5 mM Ca; 2 Ca++s, 1 Na+, and 224 waters 3tec 2.0 monomer + inhibitor Eglin C [279 + 70]; residue 199 may be a W; 100 mM Ca; 3 Ca++s and 130 waters 1thm 1.37 monomer [279]; 199W and 208S; 2 Cas, 1 Na, 3 sulfates, and waters; pre-release file Thermolysin (Bacillus thermoproteolyticus) (3tln: 3tln [1ezm]) {tln} 3tln 1.6 monomer [316]; supersedes 1tln & 2tln; 4 Ca++s, 1 Zn++, and 173 waters 4tln 2.3 monomer [316]; 1 L-leucyl-hydroxylamine, 4 Ca++s, 1 Zn++, and 150 waters 5tln 2.3 monomer [316]; 1 HONH-benzylmalonyl-L-alanylglycine-p-nitro- anilide, 4 Ca++s, 1 Zn++, and 146 waters 7tln 2.3 monomer [316]; 1 CH2CO(N-OH)leu-OCH3; supersedes 6tln, 4 Ca++s, 1 Zn++, and 166 waters 1tlp 2.3 monomer [316]; 1 phosphoramidon, 4 Ca++s, 1 Zn++, and 163 waters 1tmn 1.9 monomer [316]; 1 N-(1-carboxy-3-phenylpropyl)-L-leucyl- L-tryptophan; 4 Ca++s, 1 Zn++, and 144 waters 2tmn 1.6 monomer [316]; 1 N-phosphoryl-L-leucinamide, 4 Ca++s, and 1 Zn++ 3tmn 1.7 monomer [316]; 1 Val-Trp; 4 Ca++s, 1 Zn++, and 173 waters 4tmn 1.7 monomer [316]; 1 carbobenzoxy-P-phe-leu-ala, 4 Ca++s, 1 Zn++, and 162 waters 5tmn 1.6 monomer [316]; 1 CBZ-PGL-LEU-LEU, 4 Ca++s, 1 Zn++, and 174 waters 6tmn 1.6 monomer [316]; 1 CBZ-PGL-OLE-LEU, 4 Ca++s, 1 Zn++, and 170 waters 7tmn --- model of substrate GLY-TPH-LEU-LEU Gamma-1-P Thionin (Triticum turgidum) (1gps: 1gps) 1gps NMR monomer - 8 models given [47]; pre-release file Gamma-1-H Thionin (Triticum turgidum) (1gpt: 1gps) 1gpt NMR monomer - 8 models given [47]; pre-release file Thioredoxin (Escherichia coli B) (2trx.A: 2trx.A [3trx]) 1srx 2.8 CA monomer [108]; oxidized; 4 residues differ from 1trx and 2trx 1trx NMR monomer - 10 models given [108]; reduced; multiple models confuse some display programs 2trx 1.68 monomer - 2 chains given [108]; 2 Cu++s, 8 2-methyl- 2,4-pentanediols, and 140 waters Thioredoxin (Homo sapiens) (3trx: 3trx [2trx.A]) 3trx NMR monomer [105]; reduced; minimized average structure 4trx NMR monomer - 33 models given [105]; reduced; multiple models confuse some display programs Thioredoxin Reductase (Homo sapiens) (1trb: 1trb) 1trb 2.0 monomer [321]; FAD and waters; pre-release file Alpha-Thrombin (Homo sapiens) ({1dwc.A 1dwc.B}: {1dwc.A 1dwc.B} [2cga.A] [1hf1] [1hne.E] [1tgn] [1ton] [2cp1] [3rp2.A] [3est] [1sgt]) 1dwb 3.18 dimer (ab) + hirudin peptide [259 + 36 + 11]; benzamidine and waters; pre-release file 1dwc 3.0 dimer (ab) + hirudin peptide [259 + 36 + 11]; quinoline and waters; pre-release file 1dwd 3.0 dimer (ab) + hirudin peptide [259 + 36 + 11]; NAPAP and waters; pre-release file 1dwe 3.0 dimer (ab) + hirudin peptide [259 + 36 + 11]; 1-D-Phe-Pro-Arg- chloromethylketone and waters; pre-release file 1htc 2.3 CA monomer + hirudin [291 + 65]; 1:1 multimer; pre-release file Prothrombin (Bos taurus) (2pf1: 2pf1 [1tpk.A] [1pk4]) 2pf1 2.2 monomer? [156]; N-terminal fragment; waters; pre-release file Thymidine Phosphorylase (Escherichia coli K12) (1tpt: 1tpt) 1tpt 2.8 CA dimer - 1 chain given [440]; 1 sulfate and 1 thymine Thymidylate Synthase (Escherichia coli) (2tsc.A: 2tsc.A) 2bbq 2.3 dimer (a2) - 2 chains given [264]; dUMPs, CB3s, and waters; pre-release file 2tsc 1.97 dimer (a2) - 2 chains given [264]; 2 dUMPs, 2 10-propargyl- 5,8-dideazafolate, and 198 waters 3tms 2.1 dimer (a2) - 1 chain given [264]; 1 phosphate and 11 waters; 1 residue differs from 2tsc Thymidylate Synthase (Lactobacillus casei) (4tms: 2tsc.A) 4tms 2.35 dimer? - 1 chain given [316]; 1 phosphate and 39 waters Tobacco Mosaic Virus (TMV vulgare strain) (2tmv.P: 2tmv.P) {tmv} 2tmv 2.9 2130mer (a2130) - 1 chain given [158]; 1 RNA [GAA]; 1 Ca and 74 waters Tomato Bushy Stunt Virus (TBSV) (2tbv.A: 2tbv.A) {virus} 2tbv 2.9 180mer (a180) - 3 chains given [387]; 6 Ca+s Tonin (Rattus rattus) (1ton: 1ton [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1hne.E] [1tgn] [2cp1] [3rp2.A] [3est] [1sgt]) {s_prot} 1ton 1.8 monomer [235]; 1 Zn++ and 149 waters Toxin Alpha (Naja nigricollis) (1nea: 3ebx [1cdt.A] [1nbt.A] [2abx.A] [2ctx]) 1nea NMR monomer? - 8 models given [61]; multiple models confuse some display programs; pre-release file Transfer RNA Gln (Escherichia coli) DUP1gsg 2.8 CA tRNA + synthetase (s + a) - 2 chains given [75 + 553] Transfer RNA Yeast Phe (Saccharomyces cerevisiae) 1tn1 3.0 monomer [76]; 3 Pb++s 1tn2 3.0 monomer [76]; 3 Pb++s, 1 spermine, 5 Mg++s, and 108 waters 4tna 2.5 monomer [76]; supersedes 3tna; 4 Mg++s 6tna 2.7 monomer [76]; supersedes 5tna; 4 Mg++s and 64 waters 1tra 3.0 monomer [76]; supersedes 8tna; 5 Mg++s and 110 waters 2tra 3.0 monomer [75]; no residue 47 in this form; 1 spermine, 1 Mg++, and 88 waters 3tra 3.0 monomer [75]; supersedes 9tna; no residue 47 in this form 4tra 2.7 monomer [76]; 4 Mg++s and 104 waters Transfer RNA Yeast Ser (Saccharomyces cerevisiae) 5tra --- monomer [85]; theoretical model Transferrin (Oryctolagus cuniculus) (1tfd: 1lfg) 1tfd 2.3 monomer [304]; N-terminal half of molecule; CO3 and Fe; pre-release file Transforming Growth Factor Alpha (Homo sapiens) (4tgf: 4tgf) 4tgf NMR monomer - 4 models included [50]; des-Val1-DesVal2; pH 6.3 and 20 degrees C; first two (missing) residues are modeled in; multiple models confuse some display programs Transforming Growth Factor Beta 2 (Homo sapiens) (1tgi: 1tgi) 1tgi 2.1 monomer? [112]; waters; pre-release file Transthyretin (Prealbumin) (Homo sapiens) (2pab.A: 2pab.A) {pab} 2pab 1.8 tetramer (a4) - 2 chains given [127]; supersedes 1pab 1tha 2.0 dimer? (a2) - 2 chains given [127]; 3,3'-diiodo-L-thyronines and water; pre-release file Triacylglycerol Acylhydrolase (Mucor miehei) (4tgl.A: 4tgl.A) 1tgl 1.9 CA monomer [269] 4tgl 2.6 monomer [269]; T269S variant; 1 diethylphosphate; pre-release file 5tgl 1.9 CA monomer [269]; T269S variant; N-hexylphosphonate ethyl ester; pre-release file Trimethylamine Dehydrogenase (Methylotrophic bacterium W3A1) (1tmd: 1tmd) 1tmd 2.4 monomer [729]; Fe4S4, FMN, and ADP; pre-release file Triose Phosphate Isomerase (Gallus gallus) (1tim.A: 1ypi.A) {barrel} 1tim 2.5 dimer (a2) - 2 chains given [247] Triose Phosphate Isomerase (Trypanosoma brucei brucei) (5tim.A: 1ypi.A) 3tim 2.8 dimer (a2) - 2 chains given [250]; sulfate removed; 30 waters 4tim 2.4 dimer (a2) - 2 chains given [250]; chain A "open"; chain B "closed"; 1 2-phosphoglycerate and 130 waters 5tim 1.83 dimer (a2) - 2 chains given [250]; supersedes 2tim; chain A "open"; chain B "closed"; 2 sulfates, 1 oxidized dithiothreitol, and 279 waters 6tim 2.2 dimer (a2) - 2 chains given [250]; chain A "open"; chain B "closed"; 1 glycerol-3-phosphate, and 91 waters Triose Phosphate Isomerase (Saccharomyces cerevisiae) (1ypi.A: 1ypi.A) {barrel} 7tim 1.9 dimer (a2) - 2 chains given [247]; 2 PGHs and 247 waters; pre-release file 1ypi 1.9 dimer (a2) - 2 chains given [247]; 119 waters 2ypi 2.5 dimer (a2) - 2 chains given [247]; 2 2-phosphoglycolate and 25 waters 3ypi 2.8 dimer (a2) - 2 chains given [247]; H95Q; phosphoglycohydroxamate; pre-release file Tropomyosin (Oryctolagus cuniculus) (2tma.A: 2tma.A) 2tma 15.0 CA dimer? (a2) - 2 chains given [284] Troponin (Oryctolagus cuniculus) (1tnc: 4tnc [1rro] [5cpv] [4icb]) 1tnc --- monomer? [146]; non-experimental; based on parvalbumin; 4 Ca++s Troponin C (Gallus gallus) (4tnc: 4tnc [1rro] [5cpv] [4icb]) {ca_bind} 4tnc 2.0 monomer [162]; supersedes 3tnc; 2 Ca++s Troponin C (Meleagris gallopavo) (5tnc: 4tnc [1rro] [5cpv] [4icb]) {ca_bind} 5tnc 2.0 monomer [162]; supersedes 2tnc; 2 Ca++s and 157 waters Trypanothione Oxidoreductase (Crithidia fasciculata) (2tpr.A: 2tpr.A [1npx] [3grs] [3lad.A]) 2tpr 2.4 dimer (a2) - 2 chains given [490]; 2 FADs and 350 waters; pre-release file Trypsin Beta (Bos taurus) (1tgn: 1tgn [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1hne.E] [1ton] [2cp1] [3rp2.A] [3est] [1sgt]) {s_prot} 1gbt 2.0 monomer [223]; guanidinobenzoylated at Ser 195; 1 Ca, 1 S, and waters; pre-release file 1ntp 1.8 monomer [223]; modified; monoisopropylphosphoryl inhibited; neutron data 1ppc 1.8 monomer [223]; NAPAP (NAS), Ca, and waters; pre-release file 1ppe 2.0 monomer + inhibitor CMTI-I - 2 chains given [223 + 29]; waters; pre-release file 1pph 1.9 monomer [223]; 3TAPAP; Ca, sulfate, and waters; pre-release file 3ptb 1.7 monomer [223]; pH 7; supersedes 2ptb; 1 benzamidine, 1 Ca++ and 62 waters 2ptc 1.9 monomer + inhibitor PTI - 2 chains given [223 + 58]; supersedes 1ptc; 1 Ca++ and 157 waters 2ptn 1.55 monomer [223]; orthorhombic crystal; supersedes 1ptn; 2.4 M ammonium sulfate; 1 Ca++ and 82 waters 3ptn 1.7 monomer [223]; trigonal; 2.4 M ammonium sulfate; 1 Ca++ and 82 waters 4ptp 1.34 monomer [223]; supersedes 3ptp; diisopropylphosphoryl derivative of S195; 1 Ca++ and 168 waters 1tab 2.3 monomer + inhibitor - 2 chains given [223 + 82]; 1 Bowman-Birk inhibitor; much of density for inhibitor is missing; 140 waters 2tga 1.8 monomer [229]; zymogen; supersedes 1tga; 2.4 M MgSulfate; 1 Ca++ and 93 waters 1tgb 1.8 monomer [229]; zymogen; CA form; trypsinogen; numbered acc. to chymotrypsin; 1 Ca++ and 120 waters 1tgc 1.8 monomer [229]; zymogen; 50% methanol 50% water; 1 Ca++ and 93 waters 2tgd 2.1 monomer [229]; zymogen; inhibitor linked to S195, 1 Ca++, and 73 waters 1tgn 1.65 monomer [229]; zymogen 2tgp 1.9 monomer + BPTI inhibitor - 2 chains [229 + 58]; zymogen; supersedes 1tgp; 1 Ca++, 1 sulfate, and 138 waters 1tgs 1.8 monomer + porcine pancreatic secretory trypsin inhibitor - 2 chains [229 + 56]; zymogen; 1 Ca++, 1 sulfate, and 152 waters 1tgt 1.7 monomer [229]; zymogen; 173 degrees K; 1 Ca++, 2 methanols, and 123 waters 2tgt 1.7 monomer [229]; zymogen; 103 degrees K; 70:30 = methanol:water; 1 Ca++, 2 methanols, and 137 waters 2tpi 2.1 monomer + inhibitor + substrate - 3 chains [229, 59, + 2]; zymogen; 2.4 MgSulfate; inhibitor acetylated; 1 Hg and 139 waters 3tpi 1.9 monomer + PTI inhibitor + Ile-Val substrate [229, 58, + 2]; zymogen; supersedes 1tpi; 1 Ca++, 2 sulfates, and 152 waters 4tpi 2.2 monomer + PTI-analog inhibitor + Val-Val substrate [229, 58, + 2]; zymogen; 1 Ca+, 2 sulfates, and 155 waters 1tld 1.5 monomer [223]; beta; pH 5.3; 1 Ca+, 1 sulfate, and 25 waters 2tld 2.6 monomer + SSI inhibitor (a + 1/2 i2) - 2 chains given [223 + 110]; inhibitor is a dimer & binds 2 trypsins 1tpa 1.9 monomer + BPTI inhibitor [223 + 58]; anhydro; 1 Ca++ and 159 waters 1tpo 1.7 monomer [223]; beta; pH 5.0; 1 Ca++ and 84 waters 1tpp 1.4 monomer [223]; 1 p-amidino-phenyl-pyruvate, 1 Ca++, 1 sulfate, and 93 waters Trypsin (Rattus rattus) (1trm.A: 1tgn [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1hne.E] [1ton] [2cp1] [3rp2.A] [3est] [1sgt]) {s_prot} 1trm 2.3 monomer - 2 chains given [223]; D102N mutant; B chain more like native; 2 benzamidines, 2 Ca++s, and 230 waters 2trm 2.8 monomer [223]; D102N mutant; pH 8; 1 benzamidine, 1 Ca++, and 122 waters Trypsin (Streptomyces griseus, strain K1) (1sgt: 1sgt [{1dwc.A 1dwc.B}] [2cga.A] [1hf1] [1hne.E] [1tgn] [1ton] [2cp1] [3rp2.A] [3est]) {s_prot} 1sgt 1.7 monomer [223]; sequence numbered as chymotrypsin - gaps; 1 Ca++ and 192 waters Basic Pancreatic Trypsin Inhibitor (Bos taurus) (4pti: 4pti [1aap.A] [1dtx]) {pti} 1aal 1.6 monomer - 2 chains given [58]; C30V and C51C mutant; waters; pre-release file 1bpt 2.0 monomer [58]; Y23A mutant; 1 phosphate and 40 waters 1bpu 1.9 monomer [56]; N43G mutant; phosphate and waters; pre-release file 1bti 2.2 monomer [58]; 58 waters; pre-release file 1fan 1.9 monomer [58]; F45A mutant; waters; pre-release file DUP2kai 2.5 inhibitor + Kallikrein monomer (cleaved - 2 subunit names) - 3 chains given [58 + 80 + 152]; 10 waters 1nag 1.9 monomer [56]; N43G mutant; phosphate and waters; pre-release file 1pit NMR monomer - 20 models given [58]; pre-release file DUP2ptc 1.9 monomer + trypsin protease - 2 chains given [58 + 223]; super- sedes 1ptc; 1 Ca++ and 157 waters 4pti 1.5 monomer [58]; supersedes 3pti; 60 waters 5pti 1.0/1.8monomer [58]; joint x-ray & neutron - Hs & Ds; crystal form II; 1 phosphate and 63 deuterated waters 6pti 1.7 monomer [58]; crystal form III; 1 phosphate and 73 waters 7pti 1.6 monomer [58]; C30A and C51A mutant; 1 phosphate and 58 waters 8pti 1.8 monomer [58]; Y35G mutant; 70 waters 9pti 1.22 monomer [58]; M52 oxidized; 1 phosphate and 67 waters DUP2tgp 1.9 monomer + trypsinogen protease - 2 chains [58 + 229]; supersedes 1tgp; 1 Ca++, 1 sulfate, and 138 waters DUP1tpa 1.9 monomer + trypsin protease [58 + 223]; anhydro; 1 Ca++ and 159 waters DUP2tpi 2.1 monomer + trypsinogen protease + substrate - 3 chains [229, 59, + 2]; 2.4 MgSulfate; inhibitor acetylated; 1 Hg and 139 waters DUP3tpi 1.9 monomer + trypsinogen protease + Ile-Val substrate [229, 58, + 2]; supersedes 1tpi; 1 Ca++, 2 sulfates, and 152 waters DUP4tpi 2.2 monomer + trypsinogen protease + substrate [229, 58, + 2]; K15R variant; 1 Ca+, 2 sulfates, and 155 waters Trypsin Inhibitor II (Ecballium elaterium) (2eti: 1cti) 2eti NMR monomer [28] Trypsin Inhibitor (Curcurbita maxima and Curcurbita ficifolia) (1cti: 1cti) 1cti NMR monomer [29]; average structure 2cti NMR monomer - 5 models given [29]; multiple models confuse some display programs 3cti NMR monomer - 6 models given [29]; multiple models confuse some display programs DUP1ppe 2.0 monomer + trypsin [29 + 223]; waters; pre-release file Trypsin Inhibitor Kunitz DE-3 (Erythrina caffra) (1tie: 1tie) 1tie 2.5 monomer [172]; 11 side chains omitted due to poor density; 61 waters TRP Repressor (Escherichia coli) (2wrp.R: 2wrp.R) {wrp} 1wrp 2.2 dimer (a2) - 1 chain given [107]; 59 waters 2wrp 1.65 dimer (a2) - 1 chain given [107]; space group in literature is P 21 21 2; 1 Trp, 1 Na, 1 sulfate, and 85 waters 3wrp 1.8 dimer (a2) - 1 chain given [108]; apo; space group in literature is P 21 21 2; 84 waters 1tro 1.9 dimer + dsDNA (a2 + d2) - 8 chains given [107 + 19]; waters; pre-release file Tryptophan Synthase (Salmonella typhimurium, strain TB2211/PSTH8) (1wsy.A: 1wsy.A) {barrel} (1wsy.B: 1wsy.B) 1wsy 2.5 tetramer (a2b2) - 2 chains given [268 + 397]; 1 pyridoxal- 5'-phosphate Tumor Necrosis Factor Alpha (Homo sapiens) (1tnf.A: 1tnf.A) {tnf} 1tnf 2.6 trimer (a3) - 3 chains given [157] Tyrosyl-tRNA Synthetase (Bacillus stearothermophilus) (2ts1: 2ts1) {2ts1} 2ts1 2.3 dimer (a2) - 1 chain given [419]; supersedes 1ts1; 110 waters 3ts1 2.7 dimer (a2) - 1 chain given [419]; 1 tyrosinyl adenylate and 54 waters 4ts1 2.5 dimer (a2) - 2 chains given [319]; 2 tyrosines; 318 - 417 deleted; 144 waters U1 Small Nuclear Ribonuclear Protein (Homo sapiens) (1nrc.A: 1nrc.A) 1nrc 2.8 monomer - 2 chains given [95]; N-terminal fragment; Q85C mutant; pre-release file Ubiquitin (Homo sapiens and Mammalian) (1ubq: 1ubq) {fxc} 1ubq 1.8 monomer [76]; 58 waters 1aar 2.3 dimer (a2) - 2 chains given [76]; waters; pre-release file Ubiquitin Conjugating Enzyme E2 (Arabidopsis thaliana) (1aak: 1aak) 1aak 2.4 monomer? [152]; 6 waters; pre-release file Uridine Diphosphogalactose-4-epimerase (Escherichia coli) (1udp.A: 1udp.A) 1udp 2.5 CA dimer? (a2) - 2 chains given [338]; pre-release file Uteroglobin (Oryctolagus cuniculus) (1utg: 1utg) {utg} 1utg 1.34 dimer (a2) - 1 chain given [70]; oxidized; 83 waters 2utg 1.64 dimer (a2) - 2 chains given [70]; 165 waters Vancomycin (Streptomyces sp.) 1van --- 3 chains - vancomycin, sugar, and peptide; non-experimental model; pre-release file Variant Surface Glycoprotein (Trypanosoma brucei) (1vsg.A: 1vsg.A) 1vsg 2.9 dimer (a2) - 2 chains given [364]; 4 NAGs, 2 alpha-D-mannoses, and 18 waters Verotoxin-I (Escherichia coli) (1bov.A: 1bov.A) 1bov 2.2 pentamer? (a5) - 5 chains given [69]; oligomer; 3 Zns and waters; pre-release file Wheat Germ Agglutinin (Triticum vulgaris) (7wga.A: 9wga.A) {1-43, 44-86, 87-129, 130-171: wga} (9wga.A: 9wga.A) {1-43, 44-86, 87-129, 130-171: wga} Isolectins 1 and 2 differ by 5 residues. 1cwg 2.0 dimer (a2) + peptides (x + y) - 4 chains given [171, 8, + 3]; isolectin 1; T5 sialoglycopeptide of glycophorin A and waters; pre-release file 7wga 2.0 dimer (a2) - 2 chains given [171]; isolectin 1; 217 waters 9wga 1.8 dimer (a2) - 2 chains given [171]; supersedes 3wga; isolectin 2; 231 waters 1wgc 2.2 dimer (a2) - 2 chains given [171]; isolectin 1; 1 N-Acetylneur- aminyllactose and 217 waters 2wgc 2.2 dimer (a2) - 2 chains given [171]; isolectin 2; 1 N-Acetylneur- aminyllactose and 235 waters Xylose Isomerase (Actinoplanes missouriensis) (1xim.A: 1xis) 1xim 2.2 tetramer (a4) - 4 chains given [392]; 8 Co++s, 4 xylitols, and 891 waters; pre-release file 2xim 2.3 tetramer (a4) - 4 chains given [392]; K253R mutant; 8 Mg++s, 4 D-xyloses, and 919 waters; pre-release file 3xim 2.3 tetramer (a4) - 4 chains given [392]; K309R, K253R, K323R mutant; 8 Co++s, 4 D-sorbitols, and 871 waters; pre-release file Xylose Isomerase (Arthrobacter strain B3728) (4xia.A: 1xis) {xia} 1xia 2.3 CA tetramer (a4) - 2 chains given [393]; all residues UNK 4xia 2.3 tetramer (a4) - 2 chains given [393]; 2 D-sorbitols, 2 Mg++s, and 538 waters 5xia 2.5 tetramer (a4) - 2 chains given [393]; 2 xylitols, 2 Mg++s, and 575 waters 1xla 2.3 tetramer (a4) - 2 chains given [393]; apo form; waters; pre- release file 1xlb 2.5 tetramer (a4) - 2 chains given [393]; Mg++s and waters; pre- release file 1xlc 2.5 tetramer (a4) - 2 chains given [393]; D-xylose/xylulose, Mg++s and waters; pre-release file 1xld 2.5 tetramer (a4) - 2 chains given [393]; D-xylose/xylulose, Mn++s and waters; pre-release file 1xle 2.5 tetramer (a4) - 2 chains given [393]; xylitol, Mn++s and waters; pre-release file 1xlf 2.5 tetramer (a4) - 2 chains given [393]; gluconate, Mn++s, and waters; pre-release file 1xlg 2.5 tetramer (a4) - 2 chains given [393]; D-xylose/xylulose, Mg++s, Als, and waters; pre-release file 1xlh 2.5 tetramer (a4) - 2 chains given [393]; D-xylose/xylulose, Als, and waters; pre-release file 1xli 2.5 tetramer (a4) - 2 chains given [393]; thioglucose, Mn++s, and waters; pre-release file 1xlj 2.5 tetramer (a4) - 2 chains given [393]; xylitol, Mn++s and waters; pre-release file 1xlk 2.5 tetramer (a4) - 2 chains given [393]; Mn++s and waters; pre- release file 1xll 2.5 tetramer (a4) - 2 chains given [393]; Zn++s and waters; pre- release file Xylose Isomerase (Streptomyces albus) (6xia: 1xis) 6xia 1.65 tetramer (a4) - 1 chain given [387]; 454 waters Xylose Isomerase (Streptomyces rubiginosus) (1xis: 1xis) 7xia 1.9 tetramer (a4) - 1 chain given [388]; supersedes 2xia; 2 Mns and 306 waters 8xia 1.9 tetramer (a4) - 1 chain given [388]; 1 D-xylose, 2 Mns, and 291 waters 9xia 1.9 tetramer (a4) - 1 chain given [388]; 1 3-deoxy-C3-methylene- D-fructose, 2 Mns, and 299 waters 1xis 1.60 tetramer (a4) - 1 chain given [387]; 2 Mn++s and 407 waters 2xis 1.71 tetramer (a4) - 1 chain given [387]; 1 xylitol, 2 Mgs and 345 waters 3xis 1.60 tetramer (a4) - 1 chain given [387]; 1 xylose, 1 cyclic xylose, 2 Mgs and 362 waters 4xis 1.60 tetramer (a4) - 1 chain given [387]; 1 xylose, 1 cyclic xylose, 2 Mns and 404 waters Xylose Isomerase (Streptomyces olivochromogenes) (3xia: 1xis) {xia} 3xia 3.0 dimer or tetramer (a4) - 1 chain given [388]; chain tracing differs from homologous 4xia; See remark 8 in 4xia; no picture of complete tetramer in partial literature search ZFY-6T Zinc Finger (Homo sapiens) (5znf: 5znf [1bbo] [1zaa.C]) 5znf NMR monomer - 13 models given [30]; 2 aas diff from 7znf; 1 Zn; multiple models confuse some display programs; pre-release file ZFY-Swap Zinc Finger (Homo sapiens) (7znf: 5znf [1bbo 3znf]) 7znf NMR monomer - 12 models given [30]; 2 aas diff from 5znf; 1 Zn; multiple models confuse some display programs; pre-release file ZIF268 Immediate Early Gene (Homo sapiens) (1zaa.C: 1zaa.C [1bbo] [5znf]) 1zaa 2.1 monomer + dsDNA - 3 chains given [85 + 11]; 3 Zns; pre-release file Zinc Finger (HIV virus) (2znf: 1aaf) 2znf NMR monomer - 16 models given [18]; 1 Zn; multiple models confuse some display programs Zinc Finger (Homo sapiens) (3znf: 1bbo [1zaa.C] [5znf]) 3znf NMR monomer [30]; minimized average structure; 1 Zn 4znf NMR monomer - 41 models given [30]; 41 calculated models; 1 Zn; multiple models confuse some display programs Zinc Finger (Xenopus lavis) (1znf: 1znf) 1znf NMR monomer - 37 models given [27]; model 1 to be used for geometry; 1 Zn, C terminus - amide; multiple models confuse some display programs