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2cf9

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[[Category: serine protease inhibitor complex]]
[[Category: serine protease inhibitor complex]]
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 10:36:05 2007''
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 17:06:29 2007''

Revision as of 15:01, 30 October 2007

Image:2cf9.gif

2cf9, resolution 1.79Å

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THROMBIN-METHOXY2

Overview

Two series of tricyclic inhibitors of the serine protease thrombin, imides, (+/-)-1-(+/-)-8 and lactams (+/-)-9-(+/-)-13, were analysed to evaluate, contributions of orthogonal multipolar interactions with the backbone C=O, moiety of Asn98 to the free enthalpy of protein-ligand complexation. The, lactam derivatives are much more potent and more selective inhibitors, (K(i) values between 0.065 and 0.005 microM, selectivity for thrombin over, trypsin between 361- and 1609-fold) than the imide compounds (Ki values, between 0.057 and 23.7 microM, selectivity for thrombin over trypsin, between 3- and 67-fold). The increase in potency and selectivity is, explained by the favorable occupancy of the P-pocket of thrombin by the, additional isopropyl substituent in the lactam derivatives. The ... [(full description)]

About this Structure

2CF9 is a [Protein complex] structure of sequences from [Homo sapiens] with NA, CA, SIN and 348 as [ligands]. Active as [Thrombin], with EC number [3.4.21.5]. Structure known Active Site: AC1. Full crystallographic information is available from [OCA].

Reference

Multipolar interactions in the D pocket of thrombin: large differences between tricyclic imide and lactam inhibitors., Schweizer E, Hoffmann-Roder A, Olsen JA, Seiler P, Obst-Sander U, Wagner B, Kansy M, Banner DW, Diederich F, Org Biomol Chem. 2006 Jun 21;4(12):2364-75. Epub 2006 May 10. PMID:16763681

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