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1kye

From Proteopedia

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{{STRUCTURE_1kye| PDB=1kye | SCENE= }}
{{STRUCTURE_1kye| PDB=1kye | SCENE= }}
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'''Factor Xa in complex with (R)-2-(3-adamantan-1-yl-ureido)-3-(3-carbamimidoyl-phenyl)-N-phenethyl-propionamide'''
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===Factor Xa in complex with (R)-2-(3-adamantan-1-yl-ureido)-3-(3-carbamimidoyl-phenyl)-N-phenethyl-propionamide===
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==Overview==
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A putative non-substrate like binding mode of (R)-3-amidinophenylalanine derivatives to factor Xa, as derived from modeling experiments based on X-ray analysis of their complexes with trypsin, was used to design a new generation of inhibitors. However, the resulting inhibitory potencies were not at all consistent with the working assumption, although with an adamantyl-ureido derivative of (R)-3-amidinophenylalanine phenetyl amide a highly selective nanomolar inhibition of factor Xa was achieved. The X-ray analysis of the complex of this ligand with factor Xa revealed an unexpected new binding mode, of which the most important feature is the interaction of the C-terminal aryl moiety with a hydrophobic subregion of the S1 subsite, while the adamantyl group occupies the hydrophobic S3/S4 subsites of the enzyme.
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(as it appears on PubMed at http://www.pubmed.gov), where 12437104 is the PubMed ID number.
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{{ABSTRACT_PUBMED_12437104}}
==About this Structure==
==About this Structure==
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[[Category: Coagulation factor inhibitor]]
[[Category: Coagulation factor inhibitor]]
[[Category: Factor xa]]
[[Category: Factor xa]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 23:19:28 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Jul 2 11:17:36 2008''

Revision as of 08:17, 2 July 2008

Image:1kye.png

Template:STRUCTURE 1kye

Factor Xa in complex with (R)-2-(3-adamantan-1-yl-ureido)-3-(3-carbamimidoyl-phenyl)-N-phenethyl-propionamide

Template:ABSTRACT PUBMED 12437104

About this Structure

1KYE is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

(R)-3-Amidinophenylalanine-derived inhibitors of factor Xa with a novel active-site binding mode., Mueller MM, Sperl S, Sturzebecher J, Bode W, Moroder L, Biol Chem. 2002 Jul-Aug;383(7-8):1185-91. PMID:12437104

Page seeded by OCA on Wed Jul 2 11:17:36 2008

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