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2j4i

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Revision as of 16:19, 5 November 2007

Image:2j4i.gif

2j4i, resolution 1.8Å

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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 with CA and GSJ as ligands. Active as Coagulation factor Xa, with EC number 3.4.21.6 Structure known Active Site: AC1. 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

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