2v0d

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[[Image:2v0d.gif|left|200px]]
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{{STRUCTURE_2v0d| PDB=2v0d | SCENE= }}
{{STRUCTURE_2v0d| PDB=2v0d | SCENE= }}
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'''CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR'''
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===CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR===
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==Overview==
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Virtual screening against a pCDK2/cyclin A crystal structure led to the identification of a potent and novel CDK2 inhibitor, which exhibited an unusual mode of interaction with the kinase binding motif. With the aid of X-ray crystallography and modelling, a medicinal chemistry strategy was implemented to probe the interactions seen in the crystal structure and to establish SAR. A fragment-based approach was also considered but a different, more conventional, binding mode was observed. Compound selectivity against GSK-3beta was improved using a rational design strategy, with crystallographic verification of the CDK2 binding mode.
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(as it appears on PubMed at http://www.pubmed.gov), where 17570665 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17570665}}
==About this Structure==
==About this Structure==
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[[Category: Thiazolidinone ligand]]
[[Category: Thiazolidinone ligand]]
[[Category: Transferase]]
[[Category: Transferase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 17:57:19 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 16:33:45 2008''

Revision as of 13:33, 29 July 2008

Image:2v0d.png

Template:STRUCTURE 2v0d

CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR

Template:ABSTRACT PUBMED 17570665

About this Structure

2V0D is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Discovery of a potent CDK2 inhibitor with a novel binding mode, using virtual screening and initial, structure-guided lead scoping., Richardson CM, Nunns CL, Williamson DS, Parratt MJ, Dokurno P, Howes R, Borgognoni J, Drysdale MJ, Finch H, Hubbard RE, Jackson PS, Kierstan P, Lentzen G, Moore JD, Murray JB, Simmonite H, Surgenor AE, Torrance CJ, Bioorg Med Chem Lett. 2007 Jul 15;17(14):3880-5. Epub 2007 May 6. PMID:17570665

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