2j4i
From Proteopedia
CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Overview
Structure-based drug design was exploited in the synthesis of 3-(6-chloronaphth-2-ylsulfonyl)aminopyrrolidin-2-one-based factor Xa (fXa) inhibitors, incorporating an alanylamide P4 group with acyclic tertiary amide termini. Optimized hydrophobic contacts of one amide substituent in P4 were complemented by hydrophobicity-modulating features in the second, producing potent fXa inhibitors including examples with excellent anticoagulant properties.
About this Structure
2J4I is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Structure- and property-based design of factor Xa inhibitors: pyrrolidin-2-ones with acyclic alanyl amides as P4 motifs., Young RJ, Campbell M, Borthwick AD, Brown D, Burns-Kurtis CL, Chan C, Convery MA, Crowe MC, Dayal S, Diallo H, Kelly HA, King NP, Kleanthous S, Mason AM, Mordaunt JE, Patel C, Pateman AJ, Senger S, Shah GP, Smith PW, Watson NS, Weston HE, Zhou P, Bioorg Med Chem Lett. 2006 Dec 1;16(23):5953-7. Epub 2006 Sep 18. PMID:16982190 Page seeded by OCA on Sun May 4 08:19:18 2008
Categories: Coagulation factor Xa | Homo sapiens | Protein complex | Borthwick, A D. | Brown, D. | Campbell, M. | Chan, C. | Convery, M A. | Crowe, M C. | Dayal, S. | Diallo, H. | Kelly, H A. | King, N Paul. | Kleanthous, S. | Kurtis, C L. | Mason, A M. | Mordaunt, J E. | Patel, C. | Pateman, A J. | Senger, S. | Shah, G P. | Smith, P W. | Watson, N S. | Weston, H E. | Young, R J. | Zhou, P. | Blood coagulation | Calcium | Complex | Egf-like domain | Gamma-carboxyglutamic acid | Glycoprotein | Hydrolase | Hydroxylation | Polymorphism | Protease | Serine protease | Zymogen
