/* 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 Date begun: November, 1990 Latest revision: July, 1992 (includes January, 1992 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. 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. */ /* Description of Entries: The header line begins with the common name for the molecule(s) contained in the file. I have tried to use a commonly accepted name, but in several cases, especially the immunoglobulin files, this has been difficult. 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 protein name is a line indicating the protein's homologies to other files in the data bank. Information for this line was obtained by using the BLAST programs (Altschul et al., J. Mol. Biol., 215, 403-410, 1990), specifically blastp. Files listed without brackets have a sequence identity of greater than or equal to 50%. They are listed in order, from greatest to least number of identical residues. Following these are the files with a BLAST Poisson score of less than 1.0e-05, a cutoff chosen by inspection. Note: 1) Short sequences automatically score low. 2) Short sequences may be subsets of a long sequence and miss the 50% cutoff when looked at from the long sequence's data file, e.g. a 20 residue subset of a 500 residue protein will not have 50% homology from the point of view of the longer protein. I have tried to catch these cases, but the primary focus here is not on short sequences, but rather entire proteins. 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; I use only the XXXX part of the pdbXXXX.ent names. 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 2.6 CA tetramer? (a4) - 4 chains given [255]; holo 434 Cro Protein (Phage 434) ([1r69]) 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) ([2cro]) 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 2.8 dimer? - 1 chain given [537]; 1 acetylcholine and 71 waters Acid Proteinase Endothiapepsin (Endothia Aspartic Proteinase) (Endothia parasitica) (3app [2apr 4pep 1psg 4cms]) 4ape 2.1 monomer [330]; sequence numbering based on pepsin; 342 waters 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 Acid Proteinase Penicillopepsin (Penicillium janthinellum) (4ape [2apr 4cms 4pep 1psg]) 3app 1.8 monomer [323]; supersedes 2app; 318 waters Acid Proteinase Rhizopuspepsin (Rhizopus chinensis) ([3app 4ape 4pep 1psg 4cms]) 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) (---) 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 Actinidin (Actinidia chinensis) ([9pap]) 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 2.0 monomer [108] Acylphosphatase (Equus caballus) 1aps NMR monomer? - 5 chains given [98]; pre-release file Adenosine Deaminase (Mus musculus) (---) 1ada 2.4 CA monomer? [352]; 1 6-hydroxy-1,6-dihydro purine nucleoside and 1 Zn Adenylate Kinase Isoenzyme 3 (Bos taurus) ([3adk]) 1ak3 1.9 monomer - 2 chains given [225]; 2 AMPs and 2 sulfates Adenylate Kinase (Escherichia coli) 1ake 1.9 monomer? - 2 chains given [214]; 1 P1,P5 bis-adenosine 5' penta- phosphate; pre-release file Adenylate Kinase (Sus scrofa) ([1ak3.A]) 3adk 2.1 monomer [195]; supersedes 2adk; 2 sulfates 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 1.5 trimer? (a3) - 3 chains given [21]; chains include 24 AIBs & 3 PHLs; 2 acetonitriles and 13 methanols; forms voltage-gated ion channels in lipid bilayer Alcohol Dehydrogenase (Equus caballus) (---) 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 Aldolase A (Homo sapiens) (---) 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) (1dpi[80-91]) 1al1 2.7 tetramer or hexamer - 1 chain given [13]; designed amphiphilic peptide; 1 sulfate Alpha-Amylase Inhibitor HOE-467A (Tendamistat) (Streptomyces tendae, 4158) (---) 2ait NMR monomer - 9 chains given [74]; with Hs and H pseudoatoms; some commercial programs have difficulty with this file 3ait NMR monomer - 1 chain [74]; energy minimized model using AMBER 4ait NMR monomer - 1 chain [74]; energy minimized model using FANTOM 1hoe 2.0 monomer [74]; 23 waters Alpha-Dendrotoxin (Dendroaspis angusticeps) ([4pti 4tpi.I 1aap.A]) 1dtx 2.2 monomer [59]; 5 sulfates and 59 waters Alpha-Lytic Protease (Lysobacter enzymogenes) ([2sga 3sgb.E]) 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 1p07 2.25 monomer [198]; M192A mutant; 2 sulfates and 141 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 2alp 1.7 monomer [198]; supersedes 1alp; gaps in numbering; 2 sulfates and 156 waters Alpha-1 Proteinase Inhibitor (Homo sapiens) *Cleavage of original monomer yields 2 or 3 chains - 3rd "chain" is a single Cys residue. (A: ---) (B: ---) 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 Amyloid Beta-Protein Precursor (Homo sapiens) (4tpi.I [4pti 1dtx]) 1aap 1.5 monomer - 2 chains given [58]; protease inhibitor domain; 105 waters Antifreeze Polypeptide (Pseudopleuronectes americanus) (---) 1atf --- monomer [37]; non-experimental model Antennapedia Homeodomain (Drosophila melanogaster) 1hom NMR monomer - 19 chains given [68]; pre-release file 2hoa NMR monomer - 1 chain given [68]; energy-minimized average?; pre-release file Apolipoprotein D (Homo sapiens) ([1bbp.A 1rbp]) 1apd --- 1 chain given [169]; non-experimental model; 1 biliverdine L-Arabinose binding protein (Escherichia coli) (---) 1abp 2.4 monomer [306] 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; 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) ([1aat]) 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 Aspartate Aminotransferase (Gallus gallus) ([2aat]) 1aat 2.8 CA monomer? [411]; complex with 2-oxo-glutaric acid Aspartate Carbamoyltransferase (Escherichia coli) (2atc.A: 6at1.A) (6at1.A: 2atc.A) (2atc.B: 6at1.B) (6at1.B: 2atc.B) 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 ATX 1A (Anemonia sulcata) ([1sh1]) 1atx NMR monomer - 8 chains given [46]; lowest energy conformation is model 1 Azurin (Alcaligenes denitrificans) (1azu) 2aza 1.8 monomer - 2 chains given [129]; supersedes 1aza; oxidized; 2 Cu's, 3 sulfates, and 281 waters Azurin (Pseudomonas aeruginosa) (2aza.A) 1azu 2.7 monomer [128]; 1 Cu++ Bacteriochlorophyll-A Protein (Prosthecochloris aestuarii, strain 2K) (---) 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 Bacteriorhodopsin (Halobacterium halobium) (---) 1brd 3.5* trimer? [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 (Escherichia coli) 1rnb 1.9 monomer? [110]; recombinant form; 1 GPC, 1 sulfate, and 96 waters; pre-release file BDS-1 (Anemonia sulcata) (---) 1bds NMR monomer [43]; averaged structure 2bds NMR monomer - 42 simulated annealing structures [43] Bean Pod Mottle Virus - Middle Component (Bountiful bean) (1bmv.1: ---) (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) ([1apd]) 1bbp 2.0 tetramer (a4) - 4 chains given [173]; 4 biliverdin IX gammas and 424 waters Bowman-Birk Inhibitor (Phaseolus angularis) (---) DUP1tab 2.3 monomer + trypsin protease [82 + 223]; much of density for inhibitor is missing; 140 waters Bowman-Birk Proteinase Inhibitor II (Glycine max) (1tab.I [2mrb]) 1pi2 2.5 monomer? [63] Alpha Bungarotoxin (Bungarus multicinctus) (1ctx [1cdt.A 3ebx]) 2abx 2.5 dimer (a2) - 2 chains given [74]; supersedes 1abx; 20 waters C5A (Sus scrofa domestica) (---) 1c5a NMR monomer - 41 chains given [73]; des-Arg 74; pH 3.0, 25K Calbindin (Calcium-Binding Protein) (Bos taurus) ([4tnc 5tnc 1tnc]) 3icb 2.3 monomer [75]; 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 Calcium-Binding Parvalbumin B (Cyprinus carpio) (1pal [1omd 1tnc 3cln 4tnc 5tnc]) 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; due to crystal contacts, phe sticks out into solvent - near to another phe in a neighboring molecule; 2 Ca++s and 74 waters Calmodulin (Bos taurus and Rattus rattus) (1tnc 4tnc 5tnc [5cpv 1omd 1pal]) 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 2.2 monomer [148]; 4 Ca++s and 78 waters; pre-release file Carbonic Anhydrase I, Form B (Carbonate Dehydratase) (Homo sapiens) (1ca2) 2cab 2.0 monomer [261]; supersedes 1cab; 1 Zn++ Carbonic Anhydrase II (Homo sapiens) (2cab) 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 4cac 2.2 monomer [259]; 1 Zn++ and 160 waters; pre-release file 5cac 2.2 monomer [259]; 1 hydrogen sulfite, 1 Zn++ and 152 waters; pre-release file Carboxypeptidase A (Bos taurus) ([1cpb]) 1cbx 2.0 monomer [307]; 1 L-benzylsuccinate inhibitor, 1 Zn++, and 178 waters; 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 Carboxypeptidase B (Bos taurus) ([5cpa]) 1cpb 2.8 CA monomer [306]; fraction II D-Alanyl-D-Alanine Carboxypeptidase/Transpeptidase (Streptomyces r61) 1pte 2.8 CA seq uncertain [~353] Capsular Polysaccharide (Escherichia coli) 1cap 3.0 monomer [12]; from mutant; NOT PROTEIN Cardiotoxin V4 (Naja mossambica mossambica) ([2abx.A 3ebx]) 1cdt 2.5 dimer (a2) - 2 chains given [60]; 2 phosphates and 48 waters Catabolite Gene Activator Protein (Escherichia coli) ([1apk 2apk]) 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 3.0 1 chain [~659]; all residues listed as UNK; 1 protoporphyrin IX with Fe+++ Catalase (Bos taurus) (---) 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) ([3hfm.L]) 1cd4 2.3 monomer [185]; N-terminal fragment plus two mis-sense residues; 72 waters 2cd4 2.4 monomer [182]; N-terminal fragment Cellobiohydrolase I (C terminal domain) (Trichoderma reesei) (---) 1cbh NMR monomer [36]; averaged structure 2cbh NMR monomer - 41 structures [36]; simulated annealing Cellobiohydrolase II Core Protein (Trichoderma reesei) (---) 3cbh 2.0 CA dimer? (a2) - 1 chain given [365] Che-Y (Salmonella typhimurium) (---) 2chy 2.7 CA monomer [128]; S56C mutant Chloramphenicol Acetyltransferase - Type III (Escherichia coli) (---) 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 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) (4pep 1psg [2apr 3app 4ape]) 1cms 2.3 monomer [323]; 297 waters 4cms 2.2 monomer [323]; 131 waters Chymotrypsin Alpha (Bos taurus) ([1trm.A 1tgn 3est 1hf1 2cp1 1hne.E 1ton 3rp2.A 1sgt 2pka.B 2pka.A]) same seq as gamma 1acb 2.0 monomer + Eglin-C inhibitor - 2 chains given [245 + 70]; pre-release file 1cho 1.8 monomer + ovomucoid 3rd domain inhibitor - 2 chains given [245 + 56]; 221 waters 2cha 2.0 monomer [245]; 1 p-toluene sulfonate bound to S195; EXC for excised residues; 50 waters 4cha 1.68 monomer - 2 chains given [245]; EXC for excised residues; 85 waters 5cha 1.67 "dimeric structural unit" (a2) - 2 chains given [245]; supersedes 3cha; EXC for excised residues; 247 waters 6cha 1.8 "dimeric structural unit" (a2) - 2 chains given [245]; 2 phenylethane boronic acids and 185 waters Chymotrypsin Gamma (Bos taurus) ([1trm.A 1tgn 3est 1hf1 2cp1 1hne.E 1ton 3rp2.A 1sgt 2pka.B 2pka.A]) same seq as alpha 2gch 1.9 monomer [245]; supersedes 1gch; 151 waters 3gch 1.9 monomer [245]; 1 trans-o-hydroxy-alpha-methyl cinnamate and 76 waters 4gch 1.9 monomer [245]; 1 p-diethylamino-o-hydroxy-alpha-methyl cinnamate and 73 waters 5gch 2.7 monomer [245]; photolysis product of inhibited molecule; 78 waters 6gch 2.1 monomer [245]; 1 N-acetyl-L-phenylalanyl-trifluoro-methyl ketone inhibitor and 188 waters 7gch 1.8 monomer [245]; 1 N-acetyl-L-leucyl-L-phenylalanyl-trifluoro- methyl ketone inhibitor and 99 waters 8gch 1.6 monomer + peptide - 2 chains given [245 + 3]; 1 Gly-Ala-Trp, 4 sulfates, and 346 waters; -183 deg C 1gct 1.6 monomer + inhibitor - [245 + 4]; 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]; chains as for 1gct; A; 2 sulfates, 131 waters; pH 3.0 3gct 1.6 monomer + inhibitor - [245 + 5]; chains as for 1gct; A; 1 sulfate, 141 waters; pH 10.5 Chymotrypsin Inhibitor 2 (Hordeum vulgare, hiproly strain) ([1cse.I]) 2ci2 2.0 monomer [83]; 64 waters DUP2sni 2.1 monomer + protease subtilisin - 2 chains given [83 + 275]; 2 Ca++s and 168 waters Chymotrypsinogen A (Bos taurus) ([1trm.A 1tgn 3est 1hf1 2cp1 1hne.E 1ton 3rp2.A 1sgt 2pka.B 2pka.A]) 1chg 2.5 monomer [245]; alpha; zymogen 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 Citrate Synthase (Gallus gallus) (2cts) 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) (2csc) 1cts 2.7 dimer (a2) - 1 chain given [437]; 1 citrate ion 2cts 2.0 dimer (a2) - 1 chain given [437]; 1 coenzyme A, 1 citrate, and 95 waters; monoclinic form (closed); protruding N-terminus in contact with neighboring dimer; residue 32 is A vs. V in 1cts and 4cts 4cts 2.9 dimer (a2) - 2 chains given [437]; 2 oxaloacetates and 96 waters; tetragonal form (open) Clara Cell 17 KDA Protein (Rattus rattus) 1ccd 3.0 monomer? [77]; 1 sulfate; pre-release file Alpha Cobratoxin (Naja naja siamensis) (2abx.A [3ebx]) 1ctx 2.8 monomer [71] 2ctx 2.4 monomer [71]; 31 waters; pre-release file Colicin A (Escherichia coli) 1col 2.4 monomer? - 2 chains given [204]; C-terminal membrane pore forming domain; 83 waters; pre-release file Complement Control Protein of Factor H (Homo sapiens) (---) 1hcc NMR monomer [59]; energy minimized average structure; contains one artifactual cis peptide bond Concanavalin A (Canavalia ensiformis) ([{2ltn.A 2ltn.B}]) 1cn1 3.2 dimer (a2) - 2 chains given [237]; demetallized 2cna 2.0 dimer or tetramer (a2 or a4) - 1 chain given [237]; 1 Mn++, 1 Ca++, and 4 waters; residues 187-190 are TVSA vs. ATVS in 1cn1 and 3cna 3cna 2.4 dimer or tetramer (a2 or a4) - 1 chain given [237]; 1 Mn++, 1 Ca++, and 4 waters Crambin (Crambe abyssinica) (---) 1crn 1.5 monomer [46] Cro Repressor Protein (Phage lambda) (---) 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] Crystallin Gamma II (Bos taurus) (2gcr) 1gcr 1.6 monomer [174]; 118 waters Crystallin Gamma IV (Bos taurus) (1gcr) 2gcr 2.3 monomer [173]; but packs tightly in vivo under some conditions; 122 waters Cucumber Basic Protein (Cucumis sativus) (---) 1cbp 2.5 CA 1 chain given [96]; 1 Cu ion C-AMP Dependent Protein Kinase, Type I (Bos primigenius Taurus) (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 C-AMP Dependent Protein Kinase, Type II (Bos primigenius Taurus) (2apk: [1apk]) 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 C-AMP Dependent Protein Kinase, Alpha Isoenzyme (Mus musculus) (1cpk.E: ---) (1cpk.I: ---) 1cpk 2.7 catalytic subunit + inhibitor [350 + 20]; 3 residues are phosphorylated Cytochrome B5 (Bos taurus) ([1fcb.A]) 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 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) (5cyt.R 1ccr 1ycc [3c2c 155c]) seq in T. alalunga & K. pelamis differ by 2 res; Thunnus N-acetylated 1cyc 2.3 monomer [103]; ferro; Katsuwonis; 1 protoporphyrin IX with Fe++ and 1 water Cytochrome C (Thunnus alalunga) (1cyc 1ccr 1ycc [3c2c 155c]) seq in T. alalunga & K. pelamis differ by 2 res; Thunnus N-acetylated 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.) (1cyc 5cyt.R 1ycc [3c2c 155c]) 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) (1cyc 1ccr 5cyt.R [3c2c 155c]) 1ycc 1.23 monomer? [107]; reduced; 3 methyl groups for 1 trimethyllysine, 1 protoporphyrin IX with Fe++, 1 sulfate, and 116 waters Cytochrome C - Isozyme 2 (Saccharomyces cerevisiae) 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 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) (---) 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 (Rhodospirillum molischianum) (---) 2ccy 1.67 dimer (a2) - 2 chains given [128]; 2 protoporphyrin IXs with Fe+++ and 194 waters Cytochrome C2 (Rhodospirillum capsulatus) ([155c 3c2c]) 1c2r 2.5 monomer (a2) - 2 chains given [116]; oxidized; 2 protoporphyrin IXs with Fe++ and 92 waters Cytochrome C2 (Rhodospirillum rubrum) ([1c2r.A 155c 1ycc 3cyt.I 5cyt.R 1cyc 1ccr]) 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) ([2cdv]) 1cy3 2.5 monomer [118]; 4 protoporphyrin IXs with Fe Cytochrome C3 (Desulfovibrio vulgaris miyazaki iam 12604) ([1cy3]) 2cdv 1.8 monomer [107]; supersedes 1cdv; 4 protoporphyrin IXs with Fe and 47 waters Cytochrome C5 (Azotobacter vinelandii) (---) 1cc5 2.5 monomer [83]; 1 protoporphyrin IX with Fe+++ Cytochrome C550 (Paracoccus denitrificans) ([1c2r.A 3c2c 1cyc 5cyt.R 1ycc 1ccr]) 155c 2.5 monomer [135]; some UNK residues at C terminus; 1 proto- porphyrin IX with Fe++ Cytochrome C551 (Pseudomonas aeruginosa) (---) 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 1.8 CA monomer [79]; 1 protoporphyrin IX with Fe++ and reduced vinyl groups; pre-release file Cytochrome P450CAM (Camphor Monooxygenase) (Pseudomonas putida) (---) 1cp4 1.9 monomer [414]; 1 protoporphyrin IX with Fe+++, phenyl radical, and 203 waters; pre-release file 2cp4 2.1 monomer [414]; T252A mutant; 1 protoporphyrin IX with Fe+++, 1 camphor, and 232 waters; pre-release file 3cp4 2.3 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 adamantane, and 204 waters; pre-release file 4cp4 2.1 monomer [414]; 1 protoporphyrin IX with Fe+++, 1 camphor, and 204 waters; pre-release file 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 Cytotoxic T-Lymphocyte Proteinase I (Mus musculus) (3rp2.A [1hf1 1tgn 1trm.A 1hne.E 1ton 2cga.A 3est {2pka.A 2pka.B}]) 2cp1 --- 1 chain [227]; non-experimental model Defensin HNP-3 (Homo sapiens) 1dfn 1.9 dimer - 2 chains given [31]; membrane permeating; pre-release file Deoxyribonucleic Acid (DNA) CCGG 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]; CGCG; Z; high salt; 84 waters 1d32 1.7 dimer + drug - 2 chains given [4]; CGCG; 1 ditercalinium; 83 waters Deoxyribonucleic Acid (DNA) CGATCG and variants 1d10 1.5 dimer - 1 chain given [6]; CGATCG; 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]; CGATCG; 1 adriamycin, 1 spermine, 1 Na, and 56 waters 1d14 1.5 dimer - 1 chain given [6]; CGTACG; A 4 is phosphorothioate; 1 S, 1 11-deoxydaunomycin, and 37 waters 1d15 1.5 dimer - 1 chain given [6]; CGATCG; 1 4'-epiadriamycin, 1 spermine, and 38 waters 1d17 2.0 dimer - 1 chain given [6]; M5-CGTA-M5-CG; 1 nogalamycin and 39 waters 1d21 1.7 dimer - 2 chains given [6]; M5-CGT-S-A-M5-CG; 2 nogalamycins and 77 waters 1d22 1.8 dimer - 2 chains given [6]; M5-CGT-S-A-M5-CG; 2 U-58872 deriva- tives of nogalamycin and 75 waters 2d34 1.4 dimer - 1 chain given [6]; CGT+ACG; 1 daunorubicin, 1 Mg, and 64 waters 1d37 1.8 dimer - 1 chain given [6]; CGATCG; 1 4-O-demethyl-11- deoxydoxorubicin and 42 waters 1d38 1.7 dimer - 1 chain given [6]; CGATCG; 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-CGUAP-M5-CG-3'; 2 Mgs and 60 waters Deoxyribonucleic Acid (DNA) 5'-CGCGCG-3' and variants 1d24 1.9 dimer - 2 chains given [6]; CGC+GCG; O 6 Me on +G; 60 waters 1d33 1.5 dimer - 1 chain given [6]; CGCGCG; 1 daunorubicin (daunomycin), 1 Mg and 65 waters 1d39 1.2 dimer - 2 chains given [6]; CGCGCG; Z; 6 Cus, 1 Na, and 66 waters 1d48 1.0 dimer - 2 chains given [6]; CGCGCG; 1 spermine and 47 waters 1dcg 1.0 dimer - 2 chains given [6]; CGCGCG; left-handed; 4 Mgs and 84 waters 2dcg 0.9 dimer - 2 chains given [6]; CGCGCG; left-handed; 1 Mg, 2 spermines, and 74 waters 1dn4 1.4 dimer - 2 chains given [6]; CGCGCG; left-handed; Cs are brominated; 18 deg C; 6 Brs and 61 waters 1dn5 1.4 dimer - 2 chains given [6]; CGCGCG; left-handed; Cs are brominated; 37 deg C; 6 Brs and 81 waters 1dnf 1.5 dimer - 2 chains given [6]; CGCGUG; 2 Fs, 1 Mg, and 58 waters Deoxyribonucleic Acid (DNA) 5'-CGTACG-3' 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]; CGTACG; 1 daunorubicin derivative MAR70, 1 Mg, and 68 waters Deoxyribonucleic Acid (DNA) GCCCGGGC 9dna 1.8 dimer - 1 chain given [8]; GCCCGGGC; 34 waters 1d26 2.12 dimer - 1 chain given [8]; GCCC+GGGC; methylene phosphonate on +G; 29 waters Deoxyribonucleic Acid (DNA) GGGxxCCC 2ana 2.5 dimer - 2 chains given [8]; A; GGGGCCCC 3ana 2.5 dimer - 2 chains given [8]; A; GGGATCCC; 9 waters Deoxyribonucleic Acid (DNA) GTxxxxAC and reverse 28dn 2.4 dimer - 1 chain given [8]; 5'-GTACGTAC-3'; 56 waters 5ana 2.25 dimer - 1 chain given [8]; GTACGTAC; 1 Mg++ and 52 waters 1d18 NMR dimer - 2 chains given [8]; CATGCATG; reverse of 1d19 1d19 NMR dimer - 2 chains given [8]; GTACGTAC; reverse of 1d18 1dns 2.0 dimer - 2 chains given [8]; GTGTACAC; 1 spermine (one half molecule) Deoxyribonucleic Acid (DNA) GGATGGGAG 1dn6 3.0 dimer - 2 chains given [9]; GGATGGGAG and non-standard complement Deoxyribonucleic Acid (DNA) ACCGGCCGGT 1d13 2.0 dimer - 1 chain given [10]; ACCGGCCGGT; 36 waters Deoxyribonucleic Acid (DNA) CCAxxxxTGG 1bd1 1.6 dimer - 1 chain given [10]; B; CCAGGCCTGG; 2 triethylammonium+s and 41 waters 2d25 1.75 dimer - 2 chains given [10]; CCAGGC+CTGG; +C is methylated; 80 waters 3dnb 1.3 dimer - 2 chains given [10]; CCAAGATTGG; 3 Mg and 69 waters 5dnb 1.4 dimer - 1 chain given [10]; CCAACGTTGG; 4 Mgs and 77 waters Deoxyribonucleic Acid (DNA) CGATCCATCG 1d23 1.5 dimer - 2 chains given [10]; CGATCCATCG; 2 hydrated Mgs and 142 waters Deoxyribonucleic Acid (DNA) 5'-CGATTAATCG-3' 1d49 1.5 dimer - 2 chains given [10]; 5'-CGATTAATCG-3'; 1 Mg and 108 waters Deoxyribonucleic Acid (DNA) CGTACGTACG 1dn8 1.5 dimer - 2 chains given [10]; CGTACGTACG; 1 cobalt hexammine; see also 1d11 and 1d14 Deoxyribonucleic Acid (DNA) TCTATCACCG 1d20 NMR dimer - 2 chains given [10]; TCTATCACCG and complement Deoxyribonucleic Acid (DNA) 5'-CCCCCGCGGGGG-3' 2d47 2.0 dimer - 2 chains given [12]; CCCCCGCGGGGG; 1 spermine and 107 waters Deoxyribonucleic Acid (DNA) CGCxxxxxxGCG and variants 1bdn 2.6 dimer - 4 chains given [12]; B; CGCAAAAATGCG; 2 Mg++s and 21 waters 1bna 2.3 dimer - 2 chains given [12]; B; CGCGAATTCGCG; 290K; 80 waters 2bna 2.7 dimer - 2 chains given [12]; B; CGCGAATTCGCG; 16K; 83 waters 3bna 3.0 dimer - 2 chains given [12]; B; CGCGAATT-Br-CGCG; 298K; 60% MPD; 2 Brs and 44 waters 4bna 2.3 dimer - 2 chains given [12]; B; CGCGAATT-Br-CGCG; 277K; 60% MPD; 2 Brs and 114 waters 5bna 2.6 dimer - 2 chains given [12]; B; CGCGAATTCGCG; complex with cisplatin; 128 waters 6bna 2.21 dimer - 2 chains given [12]; B; CGCGAATT-Br-CGCG; 2 Brs, 1 netropsin, and 75 waters 7bna 1.9 dimer - 2 chains given [12]; B; CGCGAATTCGCG; 290K; 78 waters; includes anisotropy factors 8bna 2.2 dimer - 2 chains given [12]; B; CGCGAATTCGCG; 1 Hoechst 33258, 1 Mg, and 175 waters 9bna 1.9 dimer - 2 chains given [12]; B; CGCGAATTCGCG; 64 waters 1d27 2.0 dimer - 2 chains given [12]; CGC+GAATTTGCG; +G is O6-methyl- guanine; 69 waters 1d31 2.6 dimer - 2 chains given [13]; CGCAGAATTCGCG; 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 2dbe 2.5 dimer - 2 chains given [12]; CGCGAATTCGCG; complex with dimina- zene aceturate; 1 berenil and 48 waters 1dn9 2.2 dimer - 2 chains given [12]; CGCATATATGCG; 43 waters 4dnb 2.0 dimer - 2 chains given [12]; CGCGA+ATTCGCG; 2 methylated adenines; 87 waters 2dnd 2.2 dimer - 2 chains given [12]; CGCAAATTTGCG; 1 distamycin and 75 waters 1dne 2.4 dimer - 2 chains given [12]; CGCGATATCGCG; 1 netropsin and 60 waters 1dnh 2.25 dimer - 2 chains given [12]; CGCGAATTCGCG; 1 Hoechst 33258 and 126 waters 1dnm 2.5 dimer - 2 chains given [12]; CGCAAGCTGGCG; 1 spermine (one half molecule) and 47 waters 1ndn 3.0 trimer - 6 chains given [12 + 6 + 6]; CGCGAAAACGCG; short chains are complementary to long chain; 133 waters Deoxyribonucleic Acid (DNA) CGCGCGCGCGCG 2zna --- dimer - 2 chains given [12]; CGCGCGCGCGCG; idealized Z-DNA model; probably based on 2dcg; form Z-I; Hs 3zna --- dimer - 2 chains given [12]; CGCGCGCGCGCG; idealized Z-DNA model; probably based on 2dcg; form Z-II; Hs Deoxyribonucleic Acid (DNA) 5'-CGCGAATTCGCG-3' 1d30 2.4 dimer - 2 chains given [12]; CGCGAATTCGCG; 1 4'-6-diamidine- 2-phenyl indole; 26 waters Deoxyribonucleic Acid (DNA) 5'-CGTGAATTCACG-3' 1d28 2.7 dimer - 2 chains given [12]; CGTGAATTCACG; 85 waters 1d29 2.5 dimer - 2 chains given [12]; CGTGAATTCACG; 36 waters; solved by different group Deoxyribonucleic Acid (DNA) CGCGCGTTTTCGCGCG 1d16 2.1 dimer - 1 chain given [16]; CGCGCGTTTTCGCGCG; 70 waters Deoxyribonucleic Acid (DNA) GGGGGGGGGGGGGGGG 1dn7 --- dimer - 2 chains given [16]; model of GGGGGGGGGGGGGGGG and complement Deoxyribonucleic Acid (DNA) 171 bp 1dnn --- dimer - 2 chains given; model of 171 bp dsDNA DNA Operator Cro (Phage Lambda) DUP4cro 3.9 CA dsDNA + repressor (d2 + a2) - 12 chains given [17 + 66]; TATCACCGCGGGTGATA DNA Operator (Phage Lambda) DUP1lmb 1.8 dsDNA + repressor (d2 + a2) - 4 chains given [20 + 92]; AATACCACTGGCGGTGATAT; pre-release file DNA Operator OR1 (Phage 434) 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 DNA Polymerase I Klenow Fragment (Escherichia coli) (---) 1dpi 2.8 CA 1 chain [605]; 1 Zn Dihydrofolate reductase (Escherichia coli) ([3dfr 1drf 8dfr]) 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; res 154 K vs. E in 5dfr, 6dfr, and 7dfr 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 Dihydrofolate reductase (Gallus gallus) (1drf [4dfr.A 3dfr]) 8dfr 1.7 monomer [189]; 1 NADPH, 1 Ca++, and 122 waters Dihydrofolate reductase (Homo sapiens) (8dfr [4dfr.A 3dfr]) 1dhf 2.3 monomer - 2 chains given [186]; chain B preferred; 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) ([4dfr.A 1drf 8dfr]) 3dfr 1.7 monomer [162]; supersedes 1dfr; 1 NADPH, 1 methotrexate, and 264 waters Eco RI Endonuclease (Escherichia coli) (---) 1r1e 2.7 CA dimer + dsDNA (a2 + d2) - 2 chains given [276 + 13] Eco RV Endonuclease (Escherichia coli) (---) 2rve 3.0 dimer + dsDNA (a2 + d4) - 6 chains given [244 + 8]; 68 waters Eglin C (Hirudo medicinalis) ([2ci2]) DUP1acb 2.0 inhibitor + alpha chymotrypsin - 2 chains given [70 + 245]; 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]; missing 6 residues at N terminus; pre-release file DUP1sbn 2.1 inhibitor + subtilisin Novo - 2 chains given [63 + 274]; L45R mutant; 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]; 2 Ca++s, 1 Na+, and 208 waters; res 32 N vs. D in 1cse and 2sec DUP2tec 1.98 inhibitor + protease thermitase [70 + 279]; residue 199 may be a W; 5 mM Ca; 2 Ca++s, 1 Na+, and 224 waters; res 32 N vs. D in 1cse and 2sec DUP3tec 2.0 inhibitor + protease thermitase [70 + 279]; residue 199 may be a W; 100 mM Ca; 3 Ca++s and 130 waters; res 32 N vs. D in 1cse and 2sec Elastase, Human Neutrophil (Homo sapiens) ([1hf1 3est 3rp2 2cp1 1trm.A 1ton 1tgn 2cga.A 2pka.B 1sgt]) 1hne 1.84 monomer + inhibitor [218 + 4]; 1 methoxysuccinyl-Ala-Ala-Pro- Ala-Chloromethyl inhibitor; 225 waters Elastase (Sus Scrofa) ([2cga.A 1trm.A 1hne.E 1tgn 3rp2.A 2cp1 1hf1 1ton 1sgt {2pka.B 2pka.A}]) 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; 3 DMFs, 1 Ca++, 1 sulfate, and 103 waters Elongation Factor TU (Escherichia coli B) (---) 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 Engrailed Homeodomain (Drosophila melanogaster) (---) 1hdd 2.8 dimer? (a2) + complexed DNA - 4 chains given [61 + 21] Enolase (2-Phospho-D-Glycerate Hydrolase) (Saccharomyces cerevisiae) (---) 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 Erabutoxin (Laticauda semifasciata) ([2abx.A 1cdt.A 1ctx]) 1nxb 1.38 monomer [62]; "B"; differs from 5ebx by one residue; inverted pair - res 6 and 7 differ from 5ebx and 3ebx 3ebx 1.4 monomer [62]; B; differs from 5ebx by one residue; supersedes 2ebx; 1 sulfate and 111 waters 5ebx 2.0 monomer [62]; A; differs from 3ebx by one residue; 1 sulfate and 62 waters Felix (designed protein) (---) 1flx --- monomer [79]; model; set disulfides and helix distance 3flx --- monomer [79]; model; modeled after hemerythrin Ferredoxin (Azotobacter vinelandii) ([1fdx]) 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 Ferredoxin (Bacillus thermoproteolyticus) (---) 2fxb 2.3 monomer [81]; supersedes 1fxb; 1 Fe4-S4 and 59 waters Ferredoxin (Peptococcus aerogenes) ([4fd1]) 1fdx 2.0 monomer [54]; 2 (Fe4-S4)s Ferredoxin (Spirulina platensis) (1fxi.A) 3fxc 2.5 monomer [98]; supersedes 1fxc; 1 (Fe2-S2) Ferredoxin I (Aphanothece sacrum) (3fxc) 1fxi 2.2 monomer - 4 chains given [96]; 4(Fe2-S2)s and 158 waters Ferredoxin NADP+ Oxidoreductase (Spinacia oleracea) (---) 1fnr 2.2 monomer? [314]; 1 FAD 2fnr 3.0 monomer? [314]; 1 FAD and 1 2'-phospho-5'-AMP Fibroblast Growth Factor (Homo sapiens) (---) 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 FIS Protein - Factor for Inversion Stimulation (Escherichia coli) 3fis 2.3 monomer? - 2 chains given [98]; 29 waters; pre-release file 4fis 2.3 monomer? - 2 chains given [98]; R89C mutant; 32 waters; pre-release file FK506 Binding Protein (Homo sapiens) (---) 1fkf 1.7 monomer [107]; complex with FK506 immunosuppressant and 79 waters Flavocytochrome B2 (Saccharomyces cerevisiae) ([1gox 3b5c]) 1fcb 2.4 tetramer? (a4) - 2 chains given [511]; 1 protoporphyrin IX with Fe++, 2 FMNs, 1 pyruvic acid, and 283 waters Flavodoxin (Chondrus crispus) (---) 2fcr 1.8 monomer [173]; oxidized; 1 FMN and 110 waters Flavodoxin (Clostridium MP) ([1fx1]) 3fxn 1.9 monomer [138]; oxidized form; supersedes 1fxn; 1 FMN 4fxn 1.8 monomer [138]; semiquinone form; 1 FMN Flavodoxin (Desulfovibrio vulgaris) ([4fxn]) 1fx1 2.0 monomer [148]; 1 FMN 2fx2 1.9 monomer [147]; 1 FMN and 130 waters; pre-release file 3fx2 1.9 monomer [147]; low temp (-150C); oxidized; 1 FMN and 253 waters; pre-release file 4fx2 1.9 monomer [147]; low temp (-150C); reduced; 1 FMN and 226 waters; pre-release file 5fx2 1.9 monomer [147]; low temp (-150C); fully reduced (hydroquinone); 1 FMN and 244 waters; pre-release file Fructose-1,6-Bisphosphatase (Sus scrofa) (---) 1fbp 2.5 monomer? - 2 chains given [335]; 2 fructose-6-phosphates, 2 AMPs, and 2 Mgs 2fbp 2.8 monomer? - 2 chains given [335] 3fbp 2.8 monomer? - 2 chains given [335]; 2 fructose-6-phosphates D-Galactose/D-Glucose Binding Protein (Escherichia coli B/R) (3gbp) 2gbp 1.9 monomer [309]; 1 beta-D-glucose, 1 Ca++, and 214 waters Galactose Binding Protein (Salmonella typhimurium, strain lt2) (2gbp) 3gbp 2.4 monomer [307]; supersedes 1gbp; 1 glucose, 1 Ca++, and 318 waters Gamma Delta Resolvase (Escherichia coli) (---) 1rsl 2.3 CA monomer? - 3 chains given [140]; catalytic domain only GCN4 Leucine Zipper (Saccharomyces cerevisiae) 2zta 1.8 dimer (a2) - 2 chains given [34]; 52 waters; pre-release file Gene 5 DNA Binding Protein (Filamentous bacteriophage FD M13) (---) 2gn5 2.3 dimer (a2) - 1 chain given [87]; 12 waters Glucagon (Sus scrofa) (---) 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 2.2 monomer? [458]; 2 N residues have carbohydrate chain attached; 6 Ss and 4 Ts are mannosylated; pre-release file D-Glucose 6-Phosphate Isomerase (Sus scrofa) 1pgi 3.5 CA dimer (a2) - 1 chain given [514]; all residues UNK Glutamine Synthase (Salmonella typhimurium) (---) 2gls 3.5 dodecamer (a12) - 12 chains given [469]; 24 Mn++s and 36 waters Glutaminyl tRNA Synthetase (Escherichia coli) (---) 1gsg 2.8 CA monomer + substrate tRNA (a + s) - 2 chains given [553 + 75] Glutaredoxin (Escherichia coli, strain n4830p/AHOB1) 1ego NMR monomer - 20 chains given [85]; oxidized; pre-release file 1egr NMR monomer - 20 chains given [85]; reduced; pre-release file Glutathione Peroxidase (Bos taurus) (---) 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 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 (Homo sapiens) 1gst 2.2 monomer? + substrate glutathione - 4 chains given [217 + 3]; isoenzyme 3-3; 473 waters; pre-release file D-Glyceraldehyde-3-Phosphate Dehydrogenase (Bacillus Stearothermophilus) (1gd1.O: 4gpd 3gpd) 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.G: 3gpd.G 1gd1.O) 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: 1gpd.G 1gd1.O) 3gpd 3.5 tetramer (a4) - 2 chains given [334]; 2 NADs and 4 phosphates Glycolate Oxidase (Spinacia oleracea) ([1fcb.A]) 1gox 2.0 octamer (a8) or tetramer (a4) (in equilibrium) - 1 chain given [369]; 1 FMN and 298 waters Gramicidin A (Bacillus brevis) (---) 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 2.4 dimer? (a2) - 2 chains given [119]; pre-release file Guanylate Kinase (Saccharomyces cerevisiae) 1gky 2.0 monomer? [186]; 1 GMP, 1 sulfate, and 173 waters; pre-release file Hannuka Factor (Homo sapiens) ([1hne.E 3rp2.A 2cp1 1trm.A 1tgn 1ton 2cga.A 3est 2pka.B 2pka.A 1sgt]) 1hf1 --- monomer? - 1 chain [234]; model Heat Shock Cognate Protein (Bos taurus) (---) 1hsc 2.2 CA monomer? - 1 chain [385]; N-terminal fragment Hemagglutinin (Influenza virus, 1968 X.31 strain) (3hmg.A: ---) (3hmg.B: ---) 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 5.5 CA trimer (a3) - 3 chains given [118]; all residues UNK; 3 mono- azido-mu-oxo-diirons Hemerythrin (Themiste dyscritum) (2hmq.A: 1hrb [2mhr]) 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) (2hmq.A 2mhr) 1hrb 5.5 CA monomer [113]; 2 Fe+++s Hemoglobin (Equus caballus) (2mhb.A: 2hhb.A 1hds.A [1fdh.G 2hhb.B 2mhb.B 1hds.B 1pmb.A 2lhb 1mbd]) (2mhb.B: 2hhb.B 1fdh.G 1hds.B [2hhb.A 2mhb.A 1hds.A 2lhb 1pmb.A]) 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 ligand waters; chain A: res 63 and 65 are G and A vs. A and G in 2dhb; chain B: res 111 - 114 VVVL vs. ALVV in 2dhb Hemoglobin (Homo sapiens) (2hhb.A: 2mhb.A 1hds.A [1fdh.G 2hhb.B 2mhb.B 1hds.B 1pmb.A 2lhb 1mbd 1mds]) (2hhb.B: 2mhb.B 1fdh.G 1hds.B [2hhb.A 2mhb.A 1hds.A 2lhb 1pmb.A]) 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 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 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.B 2mhb.B 1hds.B [2mhb.A 2hhb.A 1hds.A 1pmb.A 2lhb 1mbd 1mbs]) 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: 2mhb.A 2hhb.A [1fdh.G 2hhb.B 2mhb.B 1hds.B 1pmb.A 2lhb 1mbd]) (1hds.B: 2hhb.B 2mhb.B 2fdh.G [2mhb.A 2hhb.A 1hds.A 2lhb 1pmb.A]) 1hds 1.98 tetramer (a2b2) - 4 chains given [141 + 145]; 4 protoporphyrin IXs with Fe Hemoglobin (Pagothenia bernacchii) 1pbx 2.5 tetramer? (a2b2) - 2 chains given [142 + 146]; carbonmonoxy; 2 protoporphyrin IXs with Fe and 28 waters; pre-release file Hemoglobin (Scapharca inaequivalvis) ([1mba 1mbd]) 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 III (Erythrocruorin) (Chironomous Thummi Thummi) (---) 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) ([1mba 1mbs 1pmb.A 1mbd 1hds.B 2hhb.A 1fdh.G 2mhb.B 1hds.A 2mhb.A 2hhb.B]) 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 --- 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) (2yhx) 1hkg 3.5 monomer [457]; complex with glucose; many UNK residues Hexokinase B (Saccharomyces cerevisiae) (1hkg) 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 2.0 monomer [85]; 1 Fe4-S4 cluster and 144 waters High Potential Iron Protein (HIPIP) (Ectothiorhodospira halophila) 2hip 2.5 monomer? - 2 chains given [72]; 2 Fe4-S4 clusters and 104 waters; pre-release file Hirudin (Hirudo medicinalis) (---) 2hir NMR monomer [65]; wt; multiple solutions 4hir NMR monomer [65]; K47E mutant; multiple solutions 5hir NMR monomer [65]; energy-minimized average structure 6hir NMR monomer [65]; K47E mutant; energy-minimized average structure 1htc 2.3 CA monomer + human alpha-thrombin [65 + 291]; variant 2, K47; pre-release file HIV-1 Protease (HIV I) (3phv.A: 5hvp.A 4hvp.A) (4hvp.A: 5hvp.A 3phv) (5hvp.A: 3phv 4hvp.A) 1hvp --- dimer - 3 chains (a2 + s) [99 + 7]; substrate; non-experimental; res 37 S vs. N in 5hvp 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; 4 residues differ from 5hvp 4hvp 2.3 dimer + inhibitor (a2 + i) - 3 chains given [99 + 6]; 1 N-acetyl- thr-ile-nle-nle-gln-arg-amide; 4 Cys residues replaced by alpha-amino-N-butyric acid; 70 waters; 4 residues differ from 5hvp 5hvp 2.0 dimer + inhibitor (a2 + i) - 3 chains given [99 + 6]; 1 ace-pep- statin; Ny5 strain; 2 Cl-s and 170 waters; 4 residues differ from 3hvp and 4hvp; res 37 N vs. S in 1hvp and 3phv 9hvp 2.8 dimer + inhibitor (a2 + i) - 3 chains given [99 + 5]; 1 A-74704 inhibitor and 1 water 3phv 2.7 dimer (a2) - 1 chain given [99]; expressed in E. coli; isolate HXB2; res 37 S vs. N in 5hvp 4phv 2.10 dimer (a2) - 1 chain given [99]; expressed in E. coli; isolate NY5; 1 L700,417 inhibitor; pre-release file HIV-1 Reverse Transcriptase, Ribonuclease H Domain (HIV I) (---) 1hrh 2.4 monomer - 2 chains given [136]; represents residues 427 - 556 of full protein HIV-2 Protease (HIV II) ([3hvp 5hvp.A 3phv]) 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 Class I Histocompatibility Antigen A2/A2.1 (Homo sapiens) (3hla.A: 2hla.A) (3hla.B: 2hla.B) B chain same as 2hla; see immunoglobulins 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 a C terminus of B chain Human Class I Histocompatibility Antigen AW 68.1 (Homo sapiens) (2hla.A: 3hla.A) (2hla.B: 3hla.B) see immunoglobulins; B chain same as 3hla; membrane anchor cleaved off with papain 2hla 2.6 monomer + beta-2-microglobulin antigen (a + b) - 2 chains given [270 + 99]; 10 waters 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 2.3 dimer (a2) - 1 chain given [394]; complex with 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: 2hfl.H 1f19.H 2fbj.H 2fvw.H [1mcp.H 2ig2.H 4fab.H 1fdl.H 3hfm.H 3fab.H 2ig2.L 2rhe 3fab.L]) (2fvb.L: 2hfl.L 2fbj.L 1rei.A 1f19.L 1fdl.L 1mcp.L 3hfm.L 4fab.L 2fvw.L [2mcg.1 2bjl.1 2rhe 2ig2.L 1mcw.W 3fab.L 3hfm.H]) 1fvb --- dimer (ab) - 2 chains [106 + 119]; non-experimental; similar to 2hfl 2fvb --- dimer (ab) - 2 chains [106 + 119]; non-experimental; energy minimized model; similar to 2hfl Immunoglobulin IgA FV Fragment Anti-Alpha 1->6 Dextran W3129 (Mus musculus) (2fvw.H: 2fbj.H 2ig2.H 2fvb.H 1mcp.H [2hfl.H 1f19.H 4fab.H 1fdl.H 3fab.H 3hfm.H]) (2fvw.L: 4fab.L 1mcp.L 1fdl.L 1rei.A 3hfm.L 2fbj.L 1f19.L [2fvb.L 2hfl.L 2mcg.1 2bjl.1 2ig2.L 1mcw.W 2rhe 3fab.L 2hfl.H]) 1fvw --- dimer (ab) - 2 chains [112 + 121]; non-experimental 2fvw --- dimer (ab) - 2 chains [112 + 121]; non-experimental; energy minimized model Immunoglobulin IgA(Kappa) Fab Fragment McPC603 (Mus musculus) (1mcp.H: 2fbj.H [4fab.H 2fvw.H 2ig2.H 2fvb.H 3hfm.H 2hfl.H 1fdl.H 1f19.H 3fab.H 2ig2.L 2mcg.1 2bjl.1 2hfl.L 2fbj.L 1fdl.L 3hfm.L 4fab.L]) (1mcp.L: 4fab.L 1fdl.L 3hfm.L 2fbj.L 2hfl.L 1f19.L 2fvw.L 1rei.A [1mcw.W 2ig2.L 2mcg.1 2bjl.1 2fvb.L 2rhe 3fab.L 2ig2.H 3fab.L 2ig2.H 3fab.H 3fab.H 2hfl.H 1fdl.H 1ige.A 1pfc 3hfm.H 1f19.H 4fab.H]) 1mcp 2.7 dimer (LH) - 2 chains given [220 + 222]; 1 sulfate and 138 waters 2mcp 3.1 dimer (LH) - 2 chains given [220 + 222]; 1 phosphocholine Immunoglobulin IgA(Kappa) Fab Fragment J539 (Mus musculus) (2fbj.H: 1mcp.H 2fvw.H 2ig2.H 2fvb.H [3fab.H 2hfl.H 1fdl.H 1f19.H 4fab.H 3hfm.H 2ig2.L 2hfl.L 3hfm.L 4fab.L]) (2fbj.L: 1mcp.L 1fdl.L 4fab.L 3hfm.L 2hfl.L 1f19.L 2fvb.L [2ig2.L 2mcg.1 2bjl.1 1mcw.W 1rei.A 2fvw.L 2rhe 3fab.L 2ig2.H 2hfl.H 3hfm.H 1ige.A 1pfc 4fab.H 3fab.H 1fdl.H 1f19.H 1mcp.H]) 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: 3fab.H 2hfl.H 4fab.H 1f19.H 1fdl.H 1pfc 2fvw.H [2fbj.H 3hfm.H 1mcp.H 2fvb.H 1ige.A 2ig2.L 2mcg.1 2bjl.1 1mcw.W 3fab.L 1fdl.L 1f19.L 1f19.L 2fbj.L 3hfm.L 4fab.L 1mcp.L 2hfl.L 2hla.A]) (2ig2.L: 2bjl.1 2mcg.1 1mcw.W 3fab.L 2rhe [1f19.L 2fbj.L 2hfl.L 2hfl.L 1fdl.L 4fab.L 1mcp.L 3hfm.L 2ig2.H 1rei.A 2fvb.L 1ige.A 3fab.H 3hfm.H 1fdl.H 1pfc 2hfl.H 1mcp.H 1f19.H 4fab.H 2fvb.H 2fbj.H]) 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: 2hfl.H 3hfm.H 3fab.H 4fab.H 2ig2.H 1f19.H [2fbj.H 1mcp.H 2fvw.H 2fvb.H 2mcg.1 2ig2.L 2bjl.1 3fab.L 1mcp.L 1mcw.W 1fdl.L 1pfc 2fbj.L 2hfl.L 1f19.L 2rhe]) (1fdl.L: 3hfm.L 1mcp.L 1f19.L 4fab.L 2fbj.L 2hfl.L [1rei.A 2fvb.L 2ig2.L 2mcg.1 1mcw.W 2bjl.1 2fvw.L 2rhe 3fab.L 2ig2.H 2hfl.H 3hfm.H 1fdl.H 1ige.A 1pfc 3fab.H 4fab.H 1f19.H 1mcp.H]) 1fdl 2.5 dimer (LH) + lysozyme antigen - 3 chains given [214, 218, + 129]; similar to 2hfl and 3hfm Immunoglobulin IgG1(Kappa) Fab Fragment Hy/Hel-10 (Mus musculus) (3hfm.H: 1fdl.H 2hfl.H 3fab.H 4fab.H 1f19.H [2ig2.H 1mcp.H 2fbj.H 2fvb.H 2fvw.H 2ig2.L 2fbj.L 2bjl.1 2mcg.1 3fab.L 1mcw.W 1fdl.L 1pfc 2hfl.L 1mcp.L 3hfm.L 2fvb.L 1f19.L]) (3hfm.L: 1fdl.L 1mcp.L 4fab.L 2fbj.L 1f19.L 2hfl.L 1rei.A 2fvb.L 2fvw.L [2ig2.L 1mcw.W 2mcg.1 2bjl.1 3fab.L 2rhe 2ig2.H 2hfl.H 1ige.A 1pfc 3fab.H 1f19.H 3hfm.H 2cd4 2fbj.H 1mcp.H]) 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]; similar to 2hfl and 1fdl; 1 water Immunoglobulin IgG1 Fab Fragment Hy/Hel-5 (Mus musculus) (2hfl.H: 1f19.H 1fdl.H 4fab.H 3hfm.H 2fvb.H 2ig2.H 3fab.H [2fbj.H 2fvw.H 1mcp.H 3fab.L 1f19.L 2ig2.L 2fbj.L 1fdl.L 1mcp.L 3hfm.L 2mcg.1 2bjl.1 1mcw.W 1pfc 2hfl.L 4fab.L 2rhe 2fvw.L]) (2hfl.L: 2fbj.L 1fdl.L 3hfm.L 4fab.L 1mcp.L 1f19.L 2fvb.L [1mcw.W 2ig2.L 2mcg.1 2bjl.1 1rei.A 3fab.L 2rhe 2fvw.L 2ig2.H 2hfl.H 1ige.A 1pfc 3fab.H 3hfm.H 1f19.H 1fdl.H 2fbj.H 1mcp.H]) 2hfl 2.54 dimer (LH) + lysozyme antigen - 3 chains given [212, 213 + 129]; similar to 1fdl and 3hfm Immunoglobulin IgG2a(Kappa) Fab Fragment (Mus musculus) (4fab.H: 2hfl.H 1fdl.H 3hfm.H 1f19.H 2ig2.H [1mcp.H 3fab.H 2fbj.H 2fvw.H 2fvb.H 3fab.L 2bjl.1 2ig2.L 2mcg.1 1mcw.W 2fbj.L 1pfc 1f19.L 1fdl.L 1mcp.L 4fab.L] (4fab.L: 1mcp.L 3hfm.L 1fdl.L 2fbj.L 2hfl.L 1f19.L 2fvw.L [2ig2.L 2mcg.1 2bjl.1 2fvb.L 1mcw.W 1rei.A 3fab.L 2rhe 2ig2.H 3fab.H 1ige.A 1pfc 2hfl.H 1f19.H 4fab.H 2fbj.H 1mcp.H]) 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) (1f19.H: 2hfl.H 4fab.H 2ig2.H [2fvb.H 1fdl.H 3hfm.H 3fab.H 2fbj.H 2fvw.H 1mcp.H 3fab.L 1pfc 2ig2.L 2bjl.1 1mcw.W 2mcg.1 1mcp.L 4fab.L 1fdl.L 3hfm.L 2fbj.L 2hfl.L]) (1f19.L: 1fdl.L 3hfm.L 4fab.L 1mcp.L 2hfl.L 2fbj.L [1rei.A 2mcg.1 2fvb.L 2ig2.L 1mcw.W 2bjl.1 3fab.L 2fvw.L 2rhe 2ig2.H 2hfl.H 1ige.A 1pfc 4fab.H 3fab.H 1fdl.H 3hfm.H]) 1f19 2.8 dimer (LH) - 2 chains given [215 + 220]; similar to 3hfm Immunoglobulin IgG(Lambda) Fab New (Homo sapiens) (3fab.H: 2ig2 3hfm.H 1fdl.H [4fab.H 2hfl.H 1f19.H 2fbj.H 1mcp.H 2fvw.H 2fvb.H 2bjl.1 2ig2.L 2mcg.1 1mcw.W 1mcp.L 3fab.L 4fab.L 2hgl.L 2fbj.L 1fdl.L 3hfm.L 1f19.L 1pfc]) (3fab.L: 1mcw.W 2bjl.1 2ig2.L 2mcg.1 [1f19.L 2rhe 2hfl.L 2ig2.H 2hfl.H 1mcp.L 2fbj.L 1fdl.L 3hfm.L 4fab.L 1rei.A 2fvb.L 1ige.A 4fab.H 1pfc 2fvw.L 1fdl.H 3fab.H 1f19.H 3hfm.H]) 3fab 2.0 dimer (LH) - 2 chains given [208 + 220]; supersedes 2fab; similar to 3hfm Immunoglobulin IgG1 Fab' B13I2 (Mus musculus) (1igf.H: 1fdl.H 3hfm.H 2hfl.H 2ig2.H 4fab.H 1f19.H 2fvw.H [2fbj.H 3fab.H 2fvb.H 1mcp.H 1mcw.M 2mcg.1 3fab.L 2bjl.1 2ig2.L 1fdl.L 1mcw.W 1pfc 2hfl.L 2fbj.L 1mcp.L 3hfm.L 2fvb.L 1f19.L 4fab.L 1rei.L]) (1igf.L: 4fab.L 1mcp.L 1fdl.L 3hfm.L 2fbj.L 2hfl.L 1f19.L 2fvw.L [1mcw.M 2ig2.L 2mcg.1 2bjl.1 1mcw.W 1rei.A 2fvb.L 3fab.L 2rhe 2ig2.H 2hfl.H 3fab.H 1ige.A 1pfc 1mcp.H 1f19.H 4fab.H 2fbj.H]) 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.W: 2mcg.1 2ig2.L 2bjl.1 3fab.L [1f19.L 1mcp.L 2hfl.L 1fdl.L 2fbj.L 4fab.L 3hfm.L 2rhe 2ig2.H 1rei.A 1ige.A 2fvw.L 2fvb.L 1pfc 3fab.H 1fdl.H 2hfl.H 3hfm.H 4fab.H 1f19.H]) (1mcw.W: 2mcg.1 2ig2.L 2bjl.1 3fab.L [1f19.L 1mcp.L 2hfl.L 1fdl.L 2fbj.L 4fab.L 3hfm.L 2rhe 2ig2.H 1rei.A 1ige.A 2fvw.L 2fvb.L 1pfc 3fab.H 1fdl.H 2hfl.H 3hfm.H 4fab.H 1f19.H]) 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) (2ig2.L 2bjl.1 3fab.L [2mcg.1 1mcw.W 1rei.A 2hfl.L 2fvb.L 1fdl.L 1f19.L 2fbj.L 1mcp.L 4fab.L 3hfm.L 2fvw.L 2fvb.H 2hfl.H 1fdl.H 3hfm.H 1f19.H]) 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: 1mcw.W 2ig2.L 2bjl.1 3fab.L [1f19.L 2fbj.L 2hfl.L 1fdl.L 4fab.L 1mcp.L 2rhe 3hfm.L 1rei.A 2fvb.L 2ig2.H 3fvw.L 1ige.A 1fdl.H 1pfc 3fab.H 3hfm.H 2hfl.H 4fab.H 1mcp.H 1f19.H]) 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 2mcg.1 1mcw.W 3fab.L [2rhe 2fbj.L 1f19.L 2hfl.L 1fdl.L 4fab.L 1mcp.L 3hfm.L 1rei.A 2ig2.H 2fvb.L 2fvw.L 1ige.A 3fab.H 1pfc 1fdl.H 3hfm.H 2hfl.H 4fab.H 1mcp.H 1f19.H]) 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: 1f19.L 1fdl.L 3hfm.L 2fvb.L 1mcp.L 2fbj.L 4fab.L 2fvw.L 2hfl.L [2mcg.1 2bjl.1 2rhe 2ig2.L 1mcw.W 3fab.L]) 1rei 2.0 dimer (a2) - 2 chains given [107]; variable portion of protein; 53 waters Immunoglobulin IgG1 pFc' Fragment (Cavia porcellus) (2ig2.H [1ige.A 3fab.L 2bjl.1 1mcw.W 2ig2.L 2mcg.1 1f19.H 3hfm.H 2hfl.H 1mcp.L 4fab.L 1fdl.L 3hfm.L 2fbj.L 2hfl.L 1f19.L 1fdl.H 4fab.H 3fab.H]) 1pfc 3.125 dimer (a2) - 1 chain given [113] Immunoglobulin IgE Fc' Fragment (Homo sapiens) (1ige.A: [2ig2.H 1mcw.W 2ig2.L 2mcg.1 2bjl.1 1pfc 3fab.L 1mcp.L 4fab.L 1gdl.L 3hfm.L 2fbj.L 2hfl.L 1f19.L]) 1ige --- dimer (a2) - 2 chains [322]; non-experimental model; 2 fucoses, 2 D-galactoses, 6 alpha-D-mannoses, and 8 N-acetyl-D-glucosamines Insulin (Bos taurus) Insulin is produced & stored as a hexamer of dimers, but it is active as a dimer. (2ins.A: 4ins.A 1gf2 1gf1) (2ins.B: 4ins.B [1gf1 1gf2]) 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 it is active as a dimer. (4ins.A: 2ins.A 1gf2 1gf1) (4ins.B: 2ins.B 1gf1 1gf2) 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 9ins 1.7 dodecamer (6ab) - 2 chains given [21 + 30]; cubic crystal form; 81 waters Insulin-like Growth Factor I (Somatomedin) (Homo sapiens) (1gf2 [2ins.A 4ins.A 2ins.B 4ins.B]) 1gf1 --- monomer? - 1 chain [70]; non-experimental model Insulin-like Growth Factor II (Somatomedin) (Homo sapiens) (1gf1 [2ins.B 4ins.B 2ins.A 4ins.A]) 1gf2 --- monomer? - 1 chain [67]; non-experimental model Interferon Gamma (Homo sapiens) ([1rig]) 1hig 3.5 CA monomer? - 4 chains given [138]; preliminary model Interferon Gamma (Oryctolagus cuniculus) ([1hig.A]) 1rig 2.7 CA monomer? [115] Interleukin-1 Beta (Homo sapiens) (---) 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 Interleukin-1 Beta (Mus musculus) 1mib 2.8 monomer? [152]; 36 waters; pre-release file 8i1b 2.4 monomer? [146]; 86 waters; pre-release file Interleukin-8 Beta (Homo sapiens) (---) 1il8 NMR dimer (a2) - 2 chains given [72]; energy minimized average 2il8 NMR dimer (a2) - 60 chains given [72]; simulated annealing Intestinal Fatty Acid Binding Protein (Rattus rattus) (---) 1ifb 1.96 monomer [131]; apo; 52 waters 2ifb 2.0 monomer [131]; holo; 1 palmitic acid and 61 waters Iota Carrageenan (Rhodophycae) 1car 3.0 monomer? - 2 chains given [6]; polysaccharide; NOT PROTEIN Isocitrate Dehydrogenase (Escherichia coli) (---) 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 Kallikrein A (Sus scrofa) (2pka.A: 1ton [1tgn 1trm.A 2cp1 3rp2.A 1hf1 3est 2cga.A]) (2pka.B: 1ton [1trm.A 1tgn 1hf1 1hne.E 3rp2.A 2cga.A 2cp1 3est]) 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 3.5 CA trimer (a3) - 1 chain given [219]; all residues UNK L7/L12 50S Ribosomal Protein (Escherichia coli, MRE 600) (---) 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) ([1lzt 2lz2 1lz1]) 1alc 1.7 monomer [123]; sequence deduced from x-ray; 1 Ca++ and 150 waters Beta Lactamase (Bacillus lichenformis 749/C) ([3blm]) 2blm 2.0 CA monomer - 2 chains given [266] Beta Lactamase (Staphylococcus aureus PC1) ([2blm.A]) 3blm 2.0 monomer - 1 chain given [257]; supersedes 1blm; 207 waters L-Lactate Dehydrogenase (Bacillus stearothermophilus) (1llc [2ldx 5ldh 6ldh 3ldh]) 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 L-Lactate Dehydrogenase (Lactobacillus casei) (1ldb [2ldx 5ldh 6ldh 3ldh]) 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) (5ldh 1ldm 3ldh [1ldb 1llc]) 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) (1ldm 5ldh 2ldx [1ldb 1llc]) 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 Lactate Dehydrogenase (Sus scrofa) (2ldx 1ldm 3ldh [1ldb 1llc 4mdh.A]) 5ldh 2.7 tetramer (a4) - 1 chain given [334]; H4; 1 S-Lac-NAD+ cofactor and 1 citrate; difficult to make complete tetramer Lambda Repressor (Phage lambda) (---) 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 [20 + 92]; pre-release file Lectin (Pisum sativum) (2ltn.A: [2cna]) (2ltn.B: 2cna) 2ltn 1.7 tetramer (a2b2) - 4 chains given [181 + 52]; 2 Ca++s, 2 Mn++s, and 294 waters Leghemoglobin (Lupinus luteus l) (---) 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-; 69 waters 2lh1 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 acetate-; 69 waters 1lh2 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand HOH; 67 waters 2lh2 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand HOH; 67 waters 1lh3 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand CN; 66 waters 2lh3 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand CN; 66 waters 1lh4 2.0 monomer [153]; deoxy; 1 protoporphyrin IX with Fe++, 1 ligand HOH, and 67 waters 2lh4 2.0 monomer [153]; deoxy; 1 protoporphyrin IX with Fe++, 1 ligand HOH, and 67 waters 1lh5 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand F; 67 waters 2lh5 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand F; 67 waters 1lh6 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand nicotinate-; 65 waters 2lh6 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand nicotinate-; 65 waters 1lh7 2.0 monomer [153]; 1 protoporphyrin IX with Fe++ and 1 ligand nitrosobenzene; 64 waters 2lh7 2.0 monomer [153]; 1 protoporphyrin IX with Fe++ and 1 ligand nitrosobenzene; 64 waters Leucine Aminopeptidase (Bos taurus) (---) 1lap 2.7 hexamer (a6) - 1 chain given [488]; 2 Zns; Hs Leucine Binding Protein (Escherichia coli, strain K12) (2liv) 2lbp 2.4 monomer [346]; similar to 2liv; 91 waters Leucine/Isoleucine/Valine Binding Protein (Escherichia coli) (2lbp) 2liv 2.4 monomer [344]; similar to 2lbp; 121 waters Lysozyme (Gallus Gallus) (2lz2 1lz1 [1alc]) DUP1fdl 2.5 monomer + antibody dimer (LH) - 3 chains given [129, 214, + 218] 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 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) (2lz2 1lzt [1alc]) 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 Lysozyme (Meleagris gallopavo) (1lzt 1lz1 [1alc]) 1lz2 2.8 CA monomer [129]; similar to Gallus, but not identical; 5 residues differ from 2lz2 2lz2 2.2 monomer [129]; difficulty obtaining original literature; 111 waters Lysozyme (Phage T4) (---) 1lyd 2.0 monomer [164]; synthetic coding; 82 waters 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 1l01 - 1l95 mutants and derivatives of T4 lysozyme; some are pre-release files Cytoplasmic Malate Dehydrogenase (Sus scrofa) ([5ldh]) 4mdh 2.5 dimer (a2) - 2 chains given [334]; supersedes 2mdh; 2 NADs, 2 sulfates, and 471 waters Mannose Binding Protein A (Rattus rattus) (---) 1msb 2.3 dimer (a2) - 2 chains given [115]; lectin domain; represents residues 107 - 221 of full protein; 4 Holmium ions and 57 waters Melittin (Apis mellifera) (---) 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.2: [1r1a.2 2plv.2 4rhv.2]) (2mev.3: [1r1a.3 2plv.3 4rhv.3]) (2mev.4: ---) 2mev 3.0 240mer (60abcd) - 4 chains given [277, 256, 231, + 70]; super- sedes 1mev; 1 phosphate and 233 waters Mesentericopeptidase (Bacillus mesentericus) 1mee 2.0 monomer + Eglin-C inhibitor - 2 chains given [275 + 64]; pre-release file CD-7 Metallothionein-2 (Homo sapiens) (1mhu: 1mrb 1mrt [2mrb]) (2mhu: 2mrt 2mrb) 1mhu NMR alpha domain [31]; 4 Cds 2mhu NMR beta domain [30]; 3 Cds CD-7 Metallothionein-2A (Oryctolagus cuniculus) (1mrb: 1mhu 1mrt 2mrb) (2mrb: 2mhu 2mrt [1tab.I 1mhu 1mrb 1mrt]) 1mrb NMR alpha domain [31]; 4 Cds; typos in file: SENSITIV, CACIUM, SEQRES # = 62 [should be 31] 2mrb NMR beta domain [31] (file says 62, but only lists 31); 3 Cds CD-7 Metallothionein-2 (Rattus rattus) (1mrt: 1mhu 1mrb 2mrb 1fdx) (2mrt: 2mhu 2mrb [1tab.I]) 1mrt NMR alpha domain [31]; 4 Cds 2mrt NMR beta domain [30]; 3 Cds Methylamine Dehydrogenase (Thiobacillus versutus) (A: ---; B: ---) 1mad 2.25 CA tetramer (a2b2) - 2 chains given [121 + 370]; seq is deduced from x-ray data; cofactor - pyrrolo-quinoline quinone or derivative Monellin (Dioscoreophyllum cumminsii Diels) (A: ---; B: ---) 1mon 2.75 CA dimer (ab) - 8 chains given [44 + 50] Monocyte Chemoattractant and Activating Protein (Homo sapiens) (1il8.A) 1mca --- dimer? (a2) - 2 chains given [73]; non-experimental; modeled after interleukin-8; Muconolactone Isomerase (Pseudomonas putida) (---) 1mli 3.3 CA decamer (a10) - 1 chain given [96] Cis,Cis Muconate Cycloisomerase (Pseudomonas putida) (---) 1mle 2.5 CA monomer [374]; 1 Mn Murein Lipoprotein (Escherichia coli) (---) 1mlp --- dimer? (a2) - 2 chains [58]; non-experimental C-Myb Proto-Oncogene (Gallus domesticus) 1pom --- monomer? [51]; dna binding domain, repeat3; non-experimental; pre-release file Myeloblastosis Associated Viral Protease (Myeloblastosis Associated Virus) (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) ([2lhb 2sdh.A]) 1mba 1.6 monomer [147]; met; 1 protoporphyrin IX with Fe+++ and 108 waters 2mba 2.0 monomer [147]; 1 protoporphyrin IX with Fe+++ and azide and 106 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; pre-release file Myoglobin (Homo sapiens) 2mm1 2.8 monomer? [153]; K45R and C110A mutant; 1 protoporphyrin IX with Fe and 7 waters; pre-release file Myoglobin (Phoca vitulina) (1pmb.A 1mbd [2lhb 2hhb.A 1fdh.G]) 1mbs 2.5 monomer [153]; similar to Physeter; unusual space group A 2; 1 protoporphyrin IX with Fe+++ Myoglobin (Physeter catodon) (1pmb.A 1mbs [2lhb 2hhb.A 1fdh.G 1hds.A 2mhb.A 2sdh.A]) 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 Myoglobin (Sus scrofa) (1mbs 1mbd [2lhb 2hhb.A 1fdh.G 2mhb.A 1hds.A 1hds.B 2hhb.B 2mhb.B]) 1pmb 2.5 monomer - 2 chains given [153]; aquo met; 2 protoporphyrin IXs with Fe+++ and 57 waters Myohemerythrin (Themiste zostericola) ([1hrb 2hmq.A]) 2mhr 1.7/1.3 monomer [118]; Hs; 1 Fe+++O--, 1 azide, and 3 sulfates Neurophysin II (Bos taurus) (---) 1bn2 2.8 CA monomer + dipeptide (4a + 5p) - 9 chains given [95 + 2]; 5 p-iodo-phe-tyr peptides Neuraminidase Sialidase (Influenza virus - strain B, Beijing 1/87) 1nsb 2.2 dimer? (a2) - 2 chains given [390]; 2 NAGs, 3 Ca++s, 1332 waters; pre-release file Neurotoxin I (Stichodactyla helianthus) ([1atx]) 1sh1 NMR monomer [48]; energy minimized average structure; pH 5.0; 300K 2sh1 NMR monomer - 8 models included [48]; pH 5.0; 300K Nitrite Reductase (Achromobacter cycloclastes) (---) 1nrd 2.3 CA monomer? [333]; 2 Cus and 1 water Oncomodulin (Rattus norvegicus) ([5cpv 1pal 3cln 1tnc 5tnc 4tnc]) 1omd 1.85 monomer [108]; Ca++s and 87 waters Ovalbumin (Gallus domesticus) ([7api.A]) 1ova 1.95 tetramer? (a4) - 4 chains given [386]; 3 residues phosphorylated; 4 NAGs, 1 Ca, and 678 waters Ovomucoid Third Domain (Coturnix coturnix japonica) (2ovo 1cho.I 2bus [1tgs.I]) 1ovo 1.9 monomer, but crystallographically an octamer (a8) - 4 chains given [56]; part of protein; 46 waters Ovomucoid Third Domain (Meleagris gallopavo) (2ovo 1ovo.A 2bus [1tgs]) DUP1cho 1.8 ovomucoid inhibitor + proteinase - 2 chains given [56 + 245]; 221 waters DUP3sgb 1.8 ovomucoid inhibitor + proteinase - 2 chains [56 + 185]; super- sedes 2sgb; numbering has gaps; 182 waters Ovomucoid Third Domain (Lophura nycthemera) (1cho.I 1ovo.A 2bus [1tgs.I]) 2ovo 1.5 monomer [56]; part of protein; 31 waters 1-Beta-Mercaptopropionate Oxytocin (synthetic) (---) 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 1.37 dimer (a2) - 1 chain given [36]; Zn++; difficult to make complete dimer Porcine Pancreatic Secretory Trypsin Inhibitor (Sus scrofa) ([1ovo.A 2ovo 2bus 1cho.I]) DUP1tgs 1.8 monomer + trypsinogen protease - 2 chains [56 + 229]; 1 Ca++, 1 sulfate, and 152 waters Human Pancreatic Secretory Trypsin Inhibitor (Homo sapiens, transduced in Escherichia coli) DUP1cgi 2.3 inhibitor + chymotrypsinogen - 2 chains given [245 + 56]; variant 3; 52 waters; pre-release file DUP1cgj 2.3 inhibitor + chymotrypsinogen - 2 chains given [245 + 56]; variant 4; 56 waters; pre-release file Papain (Carica papaya) ([2act]) 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 1ppd 2.0 monomer [212]; 2-Hydroxyethylthiopapain; C25 inhibited with bound 2-mercaptoethanol; 211 waters PAPd Chaperone Protein (Escherichia coli) (---) 3dpa 2.5 CA monomer [218] Parvalbumin (Esox Lucius) (5cpv [1omd 4tnc 5tnc 3cln 1tnc]) 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 1.54 monomer [109]; 2 Ca++s and 92 waters; pre-release file Pepsin (Sus scrofa) (1psg 4cms [2apr 4ape 3app]) Sequence is the same as pepsinogen, minus the leader peptide. 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 1psg Pepsinogen (Sus scrofa) (4pep 4cms [2apr 4ape 3app]) Sequence is the same as pepsin, plus the leader peptide. 1psg 1.65 monomer [370]; propeptide residues labelled 1P - 44P; may be dimer in crystal; difficulty obtaining original literature -- citation should read: Hartsuck and Remington (1988) 18th Linderstrom-Lang Conference Proceedings p. 28; 180 waters Phaseolin (Phaseolus vulgaris) (---) 1phs 3.0 CA dodecamer? (4[abc]) - 3 chains given [397]; crystallizes as tetramer of trimers Phosphocarrier III GLC Fast (Escherichia coli) 1f3g 2.1 monomer? [151]; 22 waters; pre-release file Phosphofructokinase (Bacillus stearothermophilus) (1pfk.A) 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) (4pfk) 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 (a4) - 4 chains given, but 2 are part of one tetramer & the other two are part of another [320]; unliganded; 347 waters 6-Phosphogluconate Dehydrogenase (Ovis orientalis aries) 1pgd 2.5 monomer? [482]; 1 sulfate and 61 waters; pre-release Phosphoglycerate Kinase (Equus caballus) 2pgk 3.0 monomer? [407]; all residues UNK Phosphoglycerate Kinase (Saccharomyces cerevisiae) (---) 3pgk 2.5 monomer [416]; supersedes 1pgk; 1 ATP, 1 Mg++, and 1 3-phospho- glycerate Phosphoglycerate Mutase (Saccharomyces cerevisiae) (---) 3pgm 2.8 tetramer (a4) - 1 chain given [241]; supersedes 1pgm; 1 3-phosphoglycerate and 2 sulfates Phospholipase A2 (Bos taurus l.) (4p2p [1pp2.L]) 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 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 Phospholipase A2 (Crotalus atrox) ([4bp2 4p2p]) 1pp2 2.5 dimer (a2) - 2 chains given [122]; 137 waters Phospholipase A2 (Sus Scrofa) (4bp2 [1pp2.L]) 1p2p 2.6 monomer? [124]; 2 Ca++s and 5 waters 3p2p 2.1 dimer (a2) - 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 dimer (a2) - 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 Photoactive Yellow Protein (Ectothiorhodospira halophila) (---) 1phy 2.4 CA monomer? - 1 chain [126] Photosynthetic Reaction Center (Rhodopseudomonas viridis) (1prc.C: ---) (1prc.H: ---) (1prc.L: [1prc.M]) (1prc.M: [1prc.L]) 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 Tissue Plasminogen Activator - Kringle 2 (Homo sapiens) 1tpk 2.4 trimer? (a3) - 3 chains given [88]; 3 Cl's and 91 waters; pre-release file Plasminogen Kringle 4 (Homo sapiens) 1pk4 1.9 monomer [80]; 1 sulfate and 96 waters; pre-release file 2pk4 2.25 monomer [80]; 1 epsilon-aminocaproic acid, 1 sulfate and 106 waters; pre-release file Plastocyanin (Enteromorpha prolifera) (1pcy [1paz]) 7pcy 1.8 monomer [98]; Hs included; 1 Cu and 105 waters Plastocyanin (Populus nigra variant italica) (7pcy) 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 Poliovirus, Type I, Mahoney Strain (Homo sapiens) (2plv.1: [4rhv.a 1r1a.1]) (2plv.2: 4rhv.2 [1r1a.2 2mev.2]) (2plv.3: [1r1a.3 4rhv.3 2mev.3]) (2plv.4: 4rhv.4 [1r1a.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) (---) DUP4sgb 2.1 monomer + proteinase B - 2 chains [51 + 185] ; 1 Ca++, 2 sulfates, and 179 waters Potato Carboxypeptidase A Inhibitor (Solanum suberosum) (---) DUP4cpa 2.5 inhibitor + carboxypeptidase A - 2 chains [38 + 307]; supersedes 1cpa; 1 Zn++ Prealbumin (Homo sapiens) (---) 2pab 1.8 tetramer (a4) - 2 chains given [127]; supersedes 1pab Protein A (Staphylococcus aureus) (---) DUP1fc2 2.8 monomer + antibody dimer (a2) - 2 chains given [224 + 58]; frag- ment 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 (Streptomyces griseus) 1gb1 NMR monomer? - 60 chains given [56]; B1 domain; pre-release file 2gb1 NMR monomer? - 1 chain given [56]; B1 domain; energy-minimized average structure?; pre-release file Proteinase A (Streptomyces griseus, strain K1) (3sgb.E [2alp]) 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]) 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) ([2tec.E 1sbt 2st1 1sbc]) 2prk 1.5 monomer [279]; pseudodimer in crystal; 2 Ca++s and 178 waters Proteinase Inhibitor IIA (Bos taurus) (2ovo 1cho.I 1ovo.A [1tgs.I]) 1bus NMR monomer - 5 chains given [57] 2bus NMR monomer - 1 chain given [57]; energy minimized structure Protocatechuate 3,4-Dioxygenase (Pseudomonas aeruginosa) (1pcd.A: [1pcd.B]) (1pcd.B: [1pcd.A]) 1pcd 2.8 CA dimer? - 2 chains given [200 + 237]; 1 Fe Pseudoazurin (Alcaligenes faecalis, strain S-6) ([7pcy]) 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 Phophorylase (Homo sapiens) (---) 2pnp 3.2 CA trimer? [289] Inorganic Pyrophosphatase (Saccharomyces cerevisiae) (---) 1pyp 3.0 dimer (a2) - 1 chain given [285] Pyruvate Kinase (Felis domestica) 1pyk 2.6 CA tetramer (a4?) - 1 chain given [432]; all residues UNK C-H-RAS P21 Protein Catalytic Domain (Homo sapiens) (---) 2p21 2.2 CA monomer? - 1 chain [171]; 1 Mg++ and 1 GDP 3p21 2.2 CA monomer? - 1 chain [171]; G12V mutant; 1 Mg++ and 1 GDP 5p21 1.35 monomer? - 1 chain [171]; 1 guanosine-5'-(beta,gamma-imido) triphosphate, 1 Mg++ and 211 waters; only residues 1 - 166 of protein Rat Mast Cell Protease II (Rattus rattus) (2cp1 [1hf1 1hne.E 3est 1tgn 1ton 1trm.A {2pka.B 2pka.A} 2cga.A]) 3rp2 1.9 monomer - 2 chains given [224]; residue numbering based on chymotrypsin; 123 waters Rec-A Protein (Escherichia coli) 1rea 2.7 CA monomer? [352]; 1 ADP; pre-release file 2reb 2.3 monomer? [352]; 136 waters; pre-release file Relaxin (Sus scrofa) (A: ---) (B: ---) 1rlx --- dimer? - 2 chains [22 + 30]; non-experimental; based on insulin 2rlx --- dimer? - 2 chains [22 + 30]; non-experimental 3rlx --- dimer? - 2 chains [22 + 30]; non-experimental 4rlx --- dimer? - 2 chains [22 + 30]; non-experimental Retinol Binding Protein (Homo sapiens) ([1apd]) 1rbp 2.0 monomer [182]; 1 retinol and 153 waters Rhinovirus 14 Coat Protein (Homo sapiens) (4rhv.1: [2plv.1 1r1a.1]) (4rhv.2: 1r1a.2 2plv.2 [2mev.2]) (4rhv.3: 1r1a.3 [2plv.3 2mev.3]) (4rhv.4: 2plv.4 [1r1a.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: [2plv.1 4rhv.1]) (1r1a.2: 4rhv.2 2plv.2 [2mev.2]) (1r1a.3: 4rhv.3 [2plv.3 2mev.3]) (1r1a.4: 2plv.4 [4rhv.4]) 1r1a 3.2 240mer (60abcd) - 4 chains given [287, 263, 238, + 44]; icoso- hedral; 1 sucrose and 274 waters Rhodanese (Bos taurus) (---) 1rhd 2.5 monomer [293]; S bonded to SG of C247 Ribonuclease A (Bos taurus) (---) 1rbb 2.5 monomer - 2 chains given [124]; B 3rn3 1.45 monomer [124]; supersedes 1rn3; 1 sulfate anion and 107 waters 1rns 2.0 monomer - single chain of 1rn3 split into 2 chains [20 + 104]; S 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 1srn 1.8 dimer (ab) - 2 chains given [118 + 14]; semi-synthethic - chains are portions of RNase A; 1 sulfate and 115 waters Selenomethionyl Ribonuclease H (Escherichia coli) (---) 1rnh 2.0 monomer [155]; 4 selenomethionines in place of methionines; 1 sulfate; 86 waters Ribonuclease SA (Streptomyces aureofaciens) (---) 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) (---) 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; pre-release file 6rnt 1.8 monomer [104]; 1 2'-adenylic acid, 1 Ca++ and 104 waters; pre-release file 7rnt 1.9 monomer [104]; Y45W mutant; 1 2'-adenylic acid, 1 Ca++ and 75 waters; pre-release file 8rnt 1.8 monomer [104]; 1 Zn and 104 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) (Rhodospirillum rubrum) (---) 5rub 1.7 dimer (a2) - 2 chains given [490]; fusion protein with 24 residues of beta galactosidase at N-terminus; supersedes 2rub; 736 waters 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 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 ROP ColE1 (Escherichia coli) 1rop 1.7 dimer (a2) - 1 chain given [63]; 48 waters; pre-release file Rous Sarcoma Virus Protease (Rous Sarcoma virus, strain PR-C) (1mvp.A) 2rsp 2.0 dimer (a2) - 2 chains given [124]; 252 waters; res 82 L vs. V in 1mvp, otherwise identical Rubredoxin (Clostridium pasteurianum) (7rxn 1rdg [6rxn]) 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) (7rxn 1rdg 5rxn) 6rxn 1.5 monomer [46]; 1 Fe and 121 waters Rubredoxin (Desulfovibrio gigas) (7rxn 5rxn 6rxn) 1rdg 1.4 monomer [53]; oxidized; 1 Fe+++ and 117 waters Rubredoxin (Desulfovibrio vulgaris) (1rdg 5rxn 6rxn) 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 Sarcoplasmic Calcium-Binding Protein (Nereis diversicolor) (---) 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 2.5 60mer (a60) - 1 chain given [195]; 3 Ca++s and 158 waters Scorpion Neurotoxin Variant 3 (Centruroides sculpturatus Ewing) (---) 1sn3 1.8 monomer [65]; 1 2-methyl-2,4-pentanediol and 72 waters Serine Carboxypeptidase II (Triticum vulgaris) (2sc2.A: ---) (2sc2.B: ---) 2sc2 2.2 CA dimer (ab) - 2 chains given [263 + 160] Sindbis Virus Capsid Protein (Sindbis virus) 1snv 3.0 ?mer - 1 chain given [151]; core protein; pre-release file Sorbitol Dehydrogenase (Ovis aries) ([6adh.A 7adh]) 1sdg --- monomer? [347]; 1 NAD, 1 Zn, and 1 d-sorbitol; non-experimental Southern Bean Mosaic Virus Coat Protein (SBMV) (---) 4sbv 2.8 540mer (a540) - 3 chains given [261]; supersedes 3sbv; 3 Ca++s and 34 waters Staphylococcyl Nuclease (Staphylococcus aureus) (---) 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 2.0 monomer [135]; V66K mutant; 1 3'5'deoxythymidine bisphosphate; 1 Ca++ and 41 waters 2sns 1.5 monomer [149]; supersedes 1sns; 1 2'deoxy-3'5'-diphospho- thymidine; 1 Ca++ Streptomyces Subtilisin Inhibitor (Streptomyces albogriseolus, S-3253) (---) DUP1sic 2.0 CA dimer + 2 protease subtilisins (i2 + a + a) - 2 chains given [275 + 113]; BPN'; inhibitor is a dimer & binds 2 subtilisins 2ssi 2.6 dimer (a2) - 1 chain given [113]; supersedes 1ssi Streptomyces Subtilisin Inhibitor (Streptomyces lividans) DUP3sic 1.8 inhibitor + subtilisin BPN' (a + a + i2) - 2 chains given [107 + 275]; M73K mutant; inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 273 waters; pre-release file Subtilisin BPN (Novo) (Bacillus amyloliquefaciens) (1sbc: 2st1 1sbc [2tec.E 2prk]) (2st1: 1sbt 1sbc [2tec.E 2prk]) 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 1sbt 2.5 monomer [275]; 17 waters 2sbt 2.8 monomer [275]; 1 acetone and 10 waters 1sic 2.0 CA monomer + Streptomyces subtilisin inhibitor (a + a + i2) - 2 chains given [275 + 113]; BPN'; inhibitor is a dimer & binds 2 subtilisins 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 2sni 2.1 monomer + chymotrypsin inhibitor - 2 chains given [275 + 83]; 2 Ca++s and 168 waters; 9 residues differ from 1sbt 2st1 1.8 monomer [275]; BPN'; 2 Ca++s, 1 sulfate, and 154 waters; 10 residues differ from 1sbt 1st2 2.0 monomer [275]; BPN'; peroxide inactivated - 3 mets oxidized; 2 Ca++s, 1 sulfate, and 116 waters; 10 residues differ from 1sbt Subtilisin Novo (BPN') (Bacillus subtilis) 1sbn 2.1 monomer + L45R mutant Eglin-C inhibitor - 2 chains given [274 + 63]; 2 Ca's and 315 waters; pre-release file Subtilisin Carlsberg (Bacillus subtilis) (2st1 1sbt [2tec.E 2prk]) 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) (---) 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 [152]; supersedes 1sod; acetylated; 4 Cu++s, 4 Zn++s and 4 waters Taka-Amylase A (Aspergillus oryzae) (---) 2taa 3.0 monomer [478]; supersedes 1taa; 1 Ca++ Thaumatin I (Thaumatococcus danielli Benth) (---) 1thi 3.2 CA monomer [207] Thermitase (Thermoactinomyces vulgaris) ([1sbc 2st1 1sbt 2prk]) 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 Thermolysin (Bacillus thermoproteolyticus) (---) 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, 1Zn++, 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 Thioredoxin (Escherichia coli B) ([3trx]) 1srx 2.8 CA monomer - 1 chain given [108]; oxidized; 4 residues differ from 1trx and 2trx 1trx NMR monomer - 10 chains given [108]; reduced 2trx 1.68 monomer - 2 chains given [108]; 2 Cu++s, 8 2-methyl- 2,4-pentanediols, and 140 waters Thioredoxin (Homo sapiens) ([2trx.A]) 3trx NMR monomer - 1 chain given [105]; minimized average structure 4trx NMR monomer - 33 chains given [105]; 33 calculated models Alpha-Thrombin (Homo sapiens) DUP1htc 2.3 CA monomer + hirudin [291 + 65]; pre-release file Thymidylate Synthase (Escherichia coli) (4tms) 2tsc 1.97 dimer (a2) - 2 chains given [264]; 2 dUMPs, 2 10-propargyl- 5,8-dideazafolate, and 198 waters 3tms 2.1 dimer? - 1 chain given [264]; 1 phosphate and 11 waters; 1 residue differs from 2tsc Thymidylate Synthase (Lactobacillus casei) (2tsc.A) 4tms 2.35 dimer? - 1 chain given [316]; 1 phosphate and 39 waters Thymidine Phosphorylase (Escherichia coli K12) (---) 1tpt 2.8 CA dimer - 1 chain given [440]; 1 sulfate and 1 thymine Tobacco Mosaic Virus (TMV vulgare strain) (---) 2tmv 2.9 2130mer (a2130) - 1 chain given [158]; 1 RNA [GAA]; 1 Ca and 74 waters Tomato Bushy Stunt Virus (TBSV) (---) 2tbv 2.9 180mer (a180) - 3 chains given [387]; 6 Ca+s Tonin (Rattus rattus) ({2pka.B 2pka.A} 1trm.A 1tgn [2cp1 1hf1 3rp2.A 1hne.E 2cga.A 3est 1sgt]) 1ton 1.8 monomer [235]; 1 Zn++ and 149 waters 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 Transforming Growth Factor Alpha (Homo sapiens) (---) 4tgf NMR monomer - 4 models included [50]; des-Val1-DesVal2; pH 6.3 and 20 degrees C; first two (missing) residues are modeled in Triacylglycerol Acylhydrolase (Mucor miehei) (---) 1tgl 1.9 CA dimer [269] Triose Phosphate Isomerase (Gallus gallus) ([2tim.A 1ypi.A]) 1tim 2.5 dimer (a2) - 2 chains given [247] Triose Phosphate Isomerase (Trypanosoma brucei brucei) ([1tim.A 1ypi.A]) 2tim 1.83 dimer (a2) - 2 chains given [250]; 2 sulfates, 2 oxidized dithiothreitols, and 292 waters 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; pre-release file 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; pre-release file 6tim 2.2 dimer (a2) - 2 chains given [250]; chain A "open"; chain B "closed"; 1 glycerol-3-phosphate, and 91 waters; pre-release file Triose Phosphate Isomerase (Saccharomyces cerevisiae) ([1tim.A 2tim.A]) 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 Tropomyosin (Oryctolagus cuniculus) (---) 2tma 15.0 CA dimer? (a2) - 2 chains given [284] Troponin (Oryctolagus cuniculus) (4tnc 5tnc 3cln [5cpv 1omd 1pal 3icb]) 1tnc --- monomer? [146]; non-experimental; based on parvalbumin; 4 Ca++s Troponin C (Gallus gallus) (5tnc 1tnc [3cln 1pal 5cpv 1omd]) 4tnc 2.0 monomer [162]; supersedes 3tnc; 2 Ca++s Troponin C (Meleagris gallopavo) (4tnc 1tnc [3cln 1pal 5cpv 1omd]) 5tnc 2.0 monomer [162]; supersedes 2tnc; 2 Ca++s and 157 waters Trypanothione Oxidoreductase (Crithidia fasciculata) 2tpr 2.4 dimer? (a2) - 2 chains given [490]; 2 FADs and 350 waters; pre-release file Trypsin Beta (Bos taurus) (1trm.A [2cga.A 1ton 3est 2pka.B 2cp1 1hf1 3rp2.A 1hne.E 2pka.A 1sgt]) 1ntp 1.8 monomer [223]; modified; monoisopropylphosphoryl inhibited; neutron data 1tld 1.5 monomer [223]; beta; pH 5.3; 1 Ca+, 1 sulfate, and 25 waters 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 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 3ptb 1.7 monomer [223]; pH 7; supersedes 2ptb; 1 benzamidine, 1 Ca++ and 62 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 [223 + 82]; 1 Bowman-Birk inhibitor; much of density for inhibitor is missing; 140 waters Trypsin (Rattus rattus) (1tgn [2cga.A 1ton 3est 2pka.B 2cp1 1hf1 1hne.E 3rp2.A 2pka.A 1sgt]) 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) ([1tgn 2cga.A 1trm.A 3est 1ton 1hf1 1hne.E]) 1sgt 1.7 monomer [223]; sequence numbered as chymotrypsin - gaps; 1 Ca++ and 192 waters Trypsin Inhibitor (Bos taurus) (4pti: 4tpi.I [1aap.A 1dtx]) (4tpi.I: 4pti [1aap.A 1dtx]) 1bti 2.2 monomer - 1 chain given [58]; F22A mutant; pre-release file DUP2kai 2.5 inhibitor + Kallikrein monomer (cleaved - 2 subunit names) - 3 chains given [58 + 80 + 152]; 10 waters 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]; met 52 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-analog + trypsinogen protease + Val-Val substrate [229, 58, + 2]; 1 Ca+, 2 sulfates, and 155 waters Trypsin Inhibitor II (Ecballium elaterium) (1cti) 2eti NMR monomer [28] Trypsin Inhibitor (Curcurbita maxima) (2eti) 1cti NMR monomer [29]; average structure 2cti NMR monomer - 5 chains given [29]; 5 models 3cti NMR monomer - 6 chains given [29]; 6 models Trypsinogen (Bos taurus) (1trm.A [2cga.A 1ton 3est 2pka.B 2cp1 1hf1 3rp2.A 1hne.E 2pka.A 1sgt]) 2tga 1.8 monomer [229]; supersedes 1tga; 2.4 M MgSulfate; 1 Ca++ and 93 waters 1tgb 1.8 monomer [229]; CA form; trypsinogen; numbered acc. to chymo- trypsin; 1 Ca++ and 120 waters 1tgc 1.8 monomer [229]; 50% methanol 50% water; 1 Ca++ and 93 waters 2tgd 2.1 monomer [229]; inhibitor linked to S195, 1 Ca++, and 73 waters 1tgn 1.65 monomer [229] 2tgp 1.9 monomer + BPTI inhibitor - 2 chains [229 + 58]; supersedes 1tgp; 1 Ca++, 1 sulfate, and 138 waters 1tgs 1.8 monomer + porcine pancreatic secretory trypsin inhibitor - 2 chains [229 + 56]; 1 Ca++, 1 sulfate, and 152 waters 1tgt 1.7 monomer [229]; 173 degrees K; 1 Ca++, 2 methanols, and 123 waters 2tgt 1.7 monomer [229]; 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]; 2.4 MgSulfate; inhibitor acetylated; 1 Hg and 139 waters 3tpi 1.9 monomer + PTI inhibitor + Ile-Val substrate [229, 58, + 2]; supersedes 1tpi; 1 Ca++, 2 sulfates, and 152 waters 4tpi 2.2 monomer + PTI-analog inhibitor + Val-Val substrate [229, 58, + 2]; 1 Ca+, 2 sulfates, and 155 waters TRP Repressor (Escherichia coli) (---) 1wrp 2.2 dimer (a2) - 1 chain given [107]; 59 waters 2wrp 1.65 dimer (a2) - 1 chain given [107]; possible error in space group in PDB file - acc. to lit. should be P 21 21 2; 1 Trp, 1 Na, 1 sulfate, and 85 waters 3wrp 1.8 dimer (a2) - 1 chain given [108]; apo; possible error in space group in PDB file - acc. to lit. should be P 21 21 2; 84 waters Tryptophan Synthase (Salmonella typhimurium, strain TB2211/PSTH8) (A: ---) (B: ---) 1wsy 2.5 tetramer (a2b2) - 2 chains given [268 + 397]; 1 pyridoxal- 5'-phosphate Tumor Necrosis Factor Alpha (Homo sapiens) (---) 1tnf 2.6 trimer (a3) - 3 chains given [157] Tyrosyl-Transfer-RNA Synthetase (Bacillus stearothermophilus) (---) 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 Ubiquitin (Homo sapiens) (---) 1ubq 1.8 monomer [76]; 58 waters Uteroglobin (Oryctolagus cuniculus) (---) 1utg 1.34 dimer (a2) - 1 chain given [70]; oxidized; 83 waters 2utg 1.64 dimer (a2) - 2 chains given [70]; 165 waters Variant Surface Glycoprotein (Trypanosoma brucei) (---) 1vsg 2.9 dimer (a2) - 2 chains given [364]; 4 NAGs, 2 alpha-D-mannoses, and 18 waters Wheat Germ Agglutinin (Triticum vulgaris) (7wga.A: 9wga.A) (9wga.A: 7wga.A) 2 different isolectins 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; this molecule doesn't look correct - too much empty space; orientation of different domains seems wrong. Reordered literature - no good picture of real structure; 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 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 xylitols, 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) (7xia 6xia 3xia) 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 Xylose Isomerase (Streptomyces albus) (7xia 3xia 4xia.A) 6xia 1.65 tetramer (a4) - 1 chain given [387]; 454 waters Xylose Isomerase (Streptomyces rubiginosus) (6xia 3xia 4xia.A) 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 Xylose Isomerase (Streptomyces olivochromogenes) (7xia 6xia 4xia.A) 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 Zinc Finger (HIV virus) (---) 2znf NMR monomer - 16 chains given [18]; 1 Zn Zinc Finger (Homo sapiens) (---) 3znf NMR monomer - 1 chain given [30]; minimized average structure; 1 Zn 4znf NMR monomer - 41 chains given [30]; 41 calculated models; 1 Zn Zinc Finger (Xenopus lavis) (---) 1znf NMR monomer - 37 chains given [27]; model 1 to be used for geometry; 1 Zn, C terminus - amide