1doj

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[[Image:1doj.gif|left|200px]]
[[Image:1doj.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1doj |SIZE=350|CAPTION= <scene name='initialview01'>1doj</scene>, resolution 1.70&Aring;
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The line below this paragraph, containing "STRUCTURE_1doj", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=AR2:ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC+ACID'>AR2</scene>, <scene name='pdbligand=CH3:METHYL+GROUP'>CH3</scene>, <scene name='pdbligand=DPN:D-PHENYLALANINE'>DPN</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=TYS:SULFONATED+TYROSINE'>TYS</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Thrombin Thrombin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.5 3.4.21.5] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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|DOMAIN=
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{{STRUCTURE_1doj| PDB=1doj | SCENE= }}
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|RELATEDENTRY=[[1abj|1abj]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1doj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1doj OCA], [http://www.ebi.ac.uk/pdbsum/1doj PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1doj RCSB]</span>
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}}
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'''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'''
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[[Category: Maryanoff, B E.]]
[[Category: Maryanoff, B E.]]
[[Category: Recacha, R.]]
[[Category: Recacha, R.]]
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[[Category: enzyme inhibition]]
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[[Category: Enzyme inhibition]]
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[[Category: serine protease]]
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[[Category: Serine protease]]
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[[Category: thrombin]]
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[[Category: Thrombin]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 14:05:19 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 19:45:34 2008''
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Revision as of 11:05, 2 May 2008

Image:1doj.gif

Template:STRUCTURE 1doj

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


Overview

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 Structure

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

Reference

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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