2bqw

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[[Image:2bqw.gif|left|200px]]
[[Image:2bqw.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2bqw |SIZE=350|CAPTION= <scene name='initialview01'>2bqw</scene>, resolution 2.95&Aring;
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The line below this paragraph, containing "STRUCTURE_2bqw", creates the "Structure Box" on the page.
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|SITE= <scene name='pdbsite=AC1:Iie+Binding+Site+For+Chain+B'>AC1</scene>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=IIE:1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE'>IIE</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Coagulation_factor_Xa Coagulation factor Xa], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.6 3.4.21.6] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_2bqw| PDB=2bqw | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2bqw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2bqw OCA], [http://www.ebi.ac.uk/pdbsum/2bqw PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2bqw RCSB]</span>
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}}
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'''CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45'''
'''CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45'''
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[[Category: Wehner, V.]]
[[Category: Wehner, V.]]
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[[Category: Will, D W.]]
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[[Category: Blood coagulation]]
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[[Category: blood coagulation factor]]
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[[Category: Blood coagulation factor]]
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[[Category: calcium-binding]]
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[[Category: Calcium-binding]]
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[[Category: egf-like domain]]
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[[Category: Egf-like domain]]
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[[Category: gamma-carboxyglutamic acid]]
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[[Category: Gamma-carboxyglutamic acid]]
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[[Category: glycoprotein]]
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[[Category: Glycoprotein]]
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[[Category: hydrolase]]
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[[Category: Hydrolase]]
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[[Category: Hydroxylation]]
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[[Category: plasma]]
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[[Category: Plasma]]
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[[Category: polymorphism]]
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[[Category: Polymorphism]]
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[[Category: protein inhibitor complex]]
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[[Category: Protein inhibitor complex]]
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[[Category: serine protease]]
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[[Category: Serine protease]]
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[[Category: serine proteinase]]
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[[Category: Serine proteinase]]
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[[Category: vitamin k]]
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[[Category: Vitamin k]]
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[[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 Mar 31 02:10:22 2008''
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Revision as of 17:40, 3 May 2008

Image:2bqw.gif

Template:STRUCTURE 2bqw

CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45


Overview

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.

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 Page seeded by OCA on Sat May 3 20:40:08 2008

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