2bqw

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[[Image:2bqw.gif|left|200px]]
 
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{{STRUCTURE_2bqw| PDB=2bqw | SCENE= }}
{{STRUCTURE_2bqw| PDB=2bqw | SCENE= }}
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'''CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45'''
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===CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45===
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==Overview==
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Structure-activity relationships within a series of highly potent 2-carboxyindole-based factor Xa inhibitors incorporating a neutral P1 ligand are described with particular emphasis on the structural requirements for addressing subpockets of the factor Xa enzyme. Interactions with the subpockets were probed by systematic substitution of the 2-carboxyindole scaffold, in combination with privileged P1 and P4 substituents. Combining the most favorable substituents at the indole nucleus led to the discovery of a remarkably potent factor Xa inhibitor displaying a K(i) value of 0.07 nM. X-ray crystallography of inhibitors bound to factor Xa revealed substituent-dependent switching of the inhibitor binding mode and provided a rationale for the SAR obtained. These results underscore the key role played by the P1 ligand not only in determining the binding affinity of the inhibitor by direct interaction but also in modifying the binding mode of the whole scaffold, resulting in a nonlinear SAR.
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{{ABSTRACT_PUBMED_15999990}}
==About this Structure==
==About this Structure==
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[[Category: Vitamin k]]
[[Category: Vitamin k]]
[[Category: Zymogen]]
[[Category: Zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 20:40:08 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 18:23:36 2008''

Revision as of 15:23, 28 July 2008

Template:STRUCTURE 2bqw

CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45

Template:ABSTRACT PUBMED 15999990

About this Structure

2BQW is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Probing the subpockets of factor Xa reveals two binding modes for inhibitors based on a 2-carboxyindole scaffold: a study combining structure-activity relationship and X-ray crystallography., Nazare M, Will DW, Matter H, Schreuder H, Ritter K, Urmann M, Essrich M, Bauer A, Wagner M, Czech J, Lorenz M, Laux V, Wehner V, J Med Chem. 2005 Jul 14;48(14):4511-25. PMID:15999990

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