From chemistry-request /at\server.ccl.net Sat Nov 16 20:53:04 2002 Received: from viper.abbott.com ([130.36.44.77]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gAH1r4u29151 for ; Sat, 16 Nov 2002 20:53:04 -0500 Received: from abtmr1.abbott.com (abtmr1.abbott.com [10.254.245.1]) by viper.abbott.com (Switch-2.1.4/Switch-2.1.0) with ESMTP id gAH1s8M05642 for ; Sat, 16 Nov 2002 19:54:08 -0600 (CST) Received: from abtapn561.northamerica.intra.abbott.com (localhost [127.0.0.1]) by abtmr1.abbott.com (Switch-2.0.6/Switch-2.0.6) with ESMTP id gAH1r4j13690 for ; Sat, 16 Nov 2002 19:53:04 -0600 (CST) To: chemistry:~at~:ccl.net Cc: james.metz ^%at%^ abbott.com Subject: CCL: Differences between soaking versus co-crystallization for protein-ligand complexes X-Mailer: Lotus Notes Release 5.0.5 September 22, 2000 Message-ID: From: james.metz -8 at 8- abbott.com Date: Sat, 16 Nov 2002 19:52:17 -0600 X-MIMETrack: Serialize by Router on ABTAPN561/ESVR/ABBOTT(Release 5.0.5 |September 22, 2000) at 11/16/2002 07:49:01 PM, Serialize complete at 11/16/2002 07:49:01 PM MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="=_alternative 000A597486256C74_=" This is a multipart message in MIME format. --=_alternative 000A597486256C74_= Content-Type: text/plain; charset="us-ascii" CCL, Is anyone aware of any publications which describe differences between soaking versus co-crystallization for protein-ligand structures? For example, are there reports of significant differences in the ligand conformation? Has anyone analyzed possible differences in energetics of the bound ligand in a structure obtained from soaking versus co- crystallization? What are the differences in protein conformation in addition to space group and packing? Regards, Jim Metz James T. Metz, Ph.D. Research Investigator Chemist GPRD R46Y AP10-2 Abbott Laboratories 100 Abbott Park Road Abbott Park, IL 60064-6100 U.S.A. Office (847) 936 - 0441 FAX (847) 935 - 0548 james.metz&$at$&abbott.com --=_alternative 000A597486256C74_= Content-Type: text/html; charset="us-ascii"
CCL,

        Is anyone aware of any publications which describe differences between soaking versus co-crystallization
for protein-ligand structures?  For example, are there reports of significant differences in the ligand conformation?  Has
anyone analyzed possible differences in energetics of the bound ligand in a structure obtained from soaking versus co-
crystallization?  What are the differences in protein conformation in addition to space group and packing?

        Regards,
        Jim Metz

       

James T. Metz, Ph.D.
Research Investigator Chemist

GPRD R46Y AP10-2
Abbott Laboratories
100 Abbott Park Road
Abbott Park, IL  60064-6100
U.S.A.

Office (847) 936 - 0441
FAX    (847) 935 - 0548

james.metz-: at :-abbott.com
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