3c1k

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Revision as of 17:02, 20 March 2008

Image:3c1k.jpg


PDB ID 3c1k

Drag the structure with the mouse to rotate
, resolution 1.84Å
Sites:
Ligands:
Activity: Thrombin, with EC number 3.4.21.5
Coordinates: save as pdb, mmCIF, xml



Crystal structure of thrombin in complex with inhibitor 15


Overview

Guided by X-ray crystallography of thrombin-inhibitor complexes and molecular modeling, alkylation of the N1 nitrogen of the imidazole P1 ligand of the pyridinoneacetamide thrombin inhibitor 1 with various acetamide moieties furnished inhibitors with significantly improved thrombin potency, trypsin selectivity, functional in vitro anticoagulant potency and in vivo antithrombotic efficacy. In the pyrazinoneacetamide series, oral bioavailability was also improved.

About this Structure

3C1K is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Structure-based design of novel groups for use in the P1 position of thrombin inhibitor scaffolds. Part 2: N-acetamidoimidazoles., Isaacs RC, Solinsky MG, Cutrona KJ, Newton CL, Naylor-Olsen AM, McMasters DR, Krueger JA, Lewis SD, Lucas BJ, Kuo LC, Yan Y, Lynch JJ, Lyle EA, Bioorg Med Chem Lett. 2008 Mar 15;18(6):2062-6. Epub 2008 Jan 30. PMID:18291642

Page seeded by OCA on Thu Mar 20 19:02:14 2008

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