2pks: Difference between revisions

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[[Image:2pks.jpg|left|200px]]
{{Seed}}
[[Image:2pks.png|left|200px]]


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{{STRUCTURE_2pks|  PDB=2pks  |  SCENE=  }}  
{{STRUCTURE_2pks|  PDB=2pks  |  SCENE=  }}  


'''Thrombin in complex with inhibitor'''
===Thrombin in complex with inhibitor===




==Overview==
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A series of 2,4-disubstituted pyridine derivatives has been designed, synthesised and evaluated as thrombin inhibitors. A Grignard exchange reaction was used to introduce various benzoyl substituents in position 4 of the pyridine ring, where they serve as P3 residues in binding to thrombin. In position 2 of the pyridine ring, a para-amidinobenzylamine moiety was incorporated as P1 residue by an SNAr reaction using ammonia as nucleophile followed by a reductive amination. A crystal structure obtained for one of the compounds in the active site of thrombin revealed that the basic amidine group of the inhibitor was anchored to Asp 189 at the bottom of the S1 pocket. A comparison with melagatran, bound in the active site of thrombin, revealed a good shape match but lack of hydrogen bonding possibilities in the S2-S3 region for the thrombin inhibitors reported in this study.
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{{ABSTRACT_PUBMED_18019535}}


==About this Structure==
==About this Structure==
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[[Category: Inhibitor complex]]
[[Category: Inhibitor complex]]
[[Category: Thrombin inhibitor]]
[[Category: Thrombin inhibitor]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Apr 24 09:39:32 2008''
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 23:31:15 2008''

Revision as of 20:31, 28 July 2008

File:2pks.png

Template:STRUCTURE 2pks

Thrombin in complex with inhibitor

Template:ABSTRACT PUBMED 18019535

About this Structure

2PKS is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Design, synthesis and biological evaluation of thrombin inhibitors based on a pyridine scaffold., Blomberg D, Fex T, Xue Y, Brickmann K, Kihlberg J, Org Biomol Chem. 2007 Aug 21;5(16):2599-605. PMID:18019535

Page seeded by OCA on Mon Jul 28 23:31:15 2008

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