1qcp

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{{Structure
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWJ:CYCLOPENTANECARBOXYLIC+ACID+[1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE'>RWJ</scene>
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1qcp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1qcp OCA], [http://www.ebi.ac.uk/pdbsum/1qcp PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1qcp RCSB]</span>
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'''CRYSTAL STRUCTURE OF THE RWJ-51084 BOVINE PANCREATIC BETA-TRYPSIN AT 1.8 A'''
'''CRYSTAL STRUCTURE OF THE RWJ-51084 BOVINE PANCREATIC BETA-TRYPSIN AT 1.8 A'''
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[[Category: Maryanoff, B.]]
[[Category: Maryanoff, B.]]
[[Category: Recacha, R.]]
[[Category: Recacha, R.]]
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[[Category: hydrolase]]
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[[Category: Hydrolase]]
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[[Category: serine protease-inhibitor complex]]
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[[Category: Serine protease-inhibitor complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 06:08:07 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:11:56 2008''
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Revision as of 03:08, 3 May 2008

Template:STRUCTURE 1qcp

CRYSTAL STRUCTURE OF THE RWJ-51084 BOVINE PANCREATIC BETA-TRYPSIN AT 1.8 A


Overview

The three-dimensional structure of bovine pancreatic trypsin complexed with the inhibitor RWJ-51084 has been determined at 1.8 A resolution. These crystals belong to the trigonal space group P3(1)21, with unit-cell parameters a = b = 53.43, c = 107.76 A. The refined R and R(free) values are 0.175 and 0.237, respectively. The carbonyl group bonded to the benzothiazole group of the inhibitor is covalently linked to the hydroxyl O atom of Ser195, forming a tetrahedral intermediate hemiketal structure. The other carbonyl O atom of the inhibitor forms a hydrogen bond with the Gln192 side-chain amide group. The benzothiazole group is oriented with the aromatic N atom of RWJ-51084 accepting a hydrogen bond from His57 NE2. The arginine side chain of the inhibitor extends into the deep and narrow pocket of the S1 specificity site of trypsin, forming a network of hydrogen bonds.

About this Structure

1QCP is a Single protein structure of sequence from Bos taurus. Full crystallographic information is available from OCA.

Reference

Structure of the RWJ-51084-bovine pancreatic beta-trypsin complex at 1.8 A., Recacha R, Carson M, Costanzo MJ, Maryanoff B, DeLucas LJ, Chattopadhyay D, Acta Crystallogr D Biol Crystallogr. 1999 Nov;55(Pt 11):1785-91. PMID:10531473 Page seeded by OCA on Sat May 3 06:08:07 2008

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