2btr: Difference between revisions
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==About this Structure== | ==About this Structure== | ||
2BTR is a | 2BTR is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with U73 as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Transferred_entry:_2.7.11.1 Transferred entry: 2.7.11.1], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.37 2.7.1.37] Structure known Active Site: AC1. Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=2BTR 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 Mon Nov 5 15:27:07 2007'' | ||
Revision as of 16:21, 5 November 2007
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STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873
OverviewOverview
N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active, (IC50=808 nM) in a high throughput screening (HTS) for CDK2 inhibitors. By, exploiting crystal structures of several complexes between CDK2 and, inhibitors and applying structure-based drug design (SBDD), we rapidly, discovered a very potent and selective CDK2 inhibitor, 4-[(5-isopropyl-1,3-thiazol-2-yl)amino] benzenesulfonamide (compound 4, IC50=20 nM). The syntheses, structure-based analog design, kinases, inhibition data and X-ray crystallographic structures of CDK2/inhibitor, complexes are reported.
About this StructureAbout this Structure
2BTR is a Single protein structure of sequence from Homo sapiens with U73 as ligand. Active as Transferred entry: 2.7.11.1, with EC number 2.7.1.37 Structure known Active Site: AC1. Full crystallographic information is available from OCA.
ReferenceReference
Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors., Vulpetti A, Casale E, Roletto F, Amici R, Villa M, Pevarello P, J Mol Graph Model. 2006 Mar;24(5):341-8. Epub 2005 Nov 2. PMID:16260160
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