1doj: Difference between revisions

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[[Image:1doj.gif|left|200px]]
{{Seed}}
[[Image:1doj.png|left|200px]]


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{{STRUCTURE_1doj|  PDB=1doj  |  SCENE=  }}  
{{STRUCTURE_1doj|  PDB=1doj  |  SCENE=  }}  


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




==Overview==
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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.
The line below this paragraph, {{ABSTRACT_PUBMED_11053836}}, adds the Publication Abstract to the page
(as it appears on PubMed at http://www.pubmed.gov), where 11053836 is the PubMed ID number.
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{{ABSTRACT_PUBMED_11053836}}


==About this Structure==
==About this Structure==
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[[Category: Serine protease]]
[[Category: Serine protease]]
[[Category: Thrombin]]
[[Category: Thrombin]]
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