2uzd: Difference between revisions
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[[Image:2uzd.gif|left|200px]]<br /> | [[Image:2uzd.gif|left|200px]]<br /><applet load="2uzd" size="450" color="white" frame="true" align="right" spinBox="true" | ||
<applet load="2uzd" size="450" color="white" frame="true" align="right" spinBox="true" | |||
caption="2uzd, resolution 2.72Å" /> | caption="2uzd, resolution 2.72Å" /> | ||
'''CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR'''<br /> | '''CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR'''<br /> | ||
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==About this Structure== | ==About this Structure== | ||
2UZD is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with C85 as [http://en.wikipedia.org/wiki/ligand ligand]. | 2UZD is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with C85 as [http://en.wikipedia.org/wiki/ligand ligand]. Known structural/functional Site: <scene name='pdbsite=AC1:C85 Binding Site For Chain C'>AC1</scene>. Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=2UZD OCA]. | ||
==Reference== | ==Reference== | ||
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[[Category: transferase]] | [[Category: transferase]] | ||
''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on | ''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Dec 18 20:23:18 2007'' | ||
Revision as of 21:13, 18 December 2007
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR
OverviewOverview
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.
About this StructureAbout this Structure
2UZD is a Protein complex structure of sequences from Homo sapiens with C85 as ligand. Known structural/functional Site: . Full crystallographic information is available from OCA.
ReferenceReference
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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