1doj: Difference between revisions

Revision as of 14:05, 2 May 2008

CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN*RWJ-51438 COMPLEX AT 1.7 A

OverviewOverview

The three-dimensional structure of the ternary complex consisting of human alpha-thrombin, hirugen and the active-site inhibitor RWJ-51438 has been determined at 1.7 A resolution. The crystals of the complex belong to the orthorhombic space group P2(1)2(1)2, with unit-cell parameters a = 62.98, b = 117.52, c = 47.99 A. The refined R and R(free) values are 0.196 and 0.232, respectively. The ketone carbonyl group of the inhibitor is covalently linked to the hydroxyl O atom of Ser195, forming a tetrahedral intermediate hemiketal structure; the benzothiazole ring N atom of RWJ-51438 forms a hydrogen bond with His57. Surprisingly, the carboxylate substituent on the benzothiazole group forms salt bridges with Lys60F NZ and the NZ of the symmetry-related residues Lys236 and Lys240, which introduces steric effects that perturb the 60A-60I insertion loop, especially at residues Trp60D and Phe60H.

About this StructureAbout this Structure

1DOJ is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

ReferenceReference

Structure of human alpha-thrombin complexed with RWJ-51438 at 1.7 A: unusual perturbation of the 60A-60I insertion loop., Recacha R, Costanzo MJ, Maryanoff BE, Carson M, DeLucas L, Chattopadhyay D, Acta Crystallogr D Biol Crystallogr. 2000 Nov;56(Pt 11):1395-400. PMID:11053836 Page seeded by OCA on Fri May 2 14:05:19 2008

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OCA

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 '''CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN*RWJ-51438 COMPLEX AT 1.7 A'''
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 [[Category: Maryanoff, B E.]]
 [[Category: Recacha, R.]]
-[[Category: enzyme inhibition]]
+[[Category: Enzyme inhibition]]
-[[Category: serine protease]]
+[[Category: Serine protease]]
-[[Category: thrombin]]
+[[Category: Thrombin]]
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May  2 14:05:19 2008''
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 19:45:34 2008''