2aei

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Revision as of 18:43, 12 November 2007

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spinqualitylabelsall models 2aei, resolution 2.52Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

Crystal structure of a ternary complex of factor VIIa/tissue factor and 2-[[6-[3-(aminoiminomethyl)phenoxy]-3,5-difluro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl]oxy]-benzoic acid

Contents 1 Overview 2 Disease 3 About this Structure 4 Reference

Overview

The activated Factor VII/tissue factor complex (FVIIa/TF) plays a key role, in the formation of blood clots. Inhibition of this complex may lead to, new antithrombotic drugs. An X-ray crystal structure of a, fluoropyridine-based FVIIa/TF inhibitor bound in the active site of the, enzyme complex suggested that incorporation of substitution at the, 5-position of the hydroxybenzoic acid side chain could lead to the, formation of more potent inhibitors through interactions with the S1'/S2', pocket.

Disease

Known diseases associated with this structure: Esophageal squamous cell carcinoma OMIM:[606551], Factor VII deficiency OMIM:[227500], Myocardial infarction, decreased susceptibility to OMIM:[227500]

About this Structure

2AEI is a Protein complex structure of sequences from Homo sapiens with CA, CAC and 03R as ligands. Active as Coagulation factor VIIa, with EC number 3.4.21.21 Full crystallographic information is available from OCA.

Reference

The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex., Kohrt JT, Filipski KJ, Cody WL, Cai C, Dudley DA, Van Huis CA, Willardsen JA, Rapundalo ST, Saiya-Cork K, Leadley RJ, Narasimhan L, Zhang E, Whitlow M, Adler M, McLean K, Chou YL, McKnight C, Arnaiz DO, Shaw KJ, Light DR, Edmunds JJ, Bioorg Med Chem Lett. 2005 Nov 1;15(21):4752-6. PMID:16125385

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