2bts: Difference between revisions
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'''STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032''' | '''STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032''' | ||
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[[Category: Villa, M.]] | [[Category: Villa, M.]] | ||
[[Category: Vulpetti, A.]] | [[Category: Vulpetti, A.]] | ||
[[Category: | [[Category: Atp-binding]] | ||
[[Category: | [[Category: Cell cycle]] | ||
[[Category: | [[Category: Cell division]] | ||
[[Category: | [[Category: Mitosis]] | ||
[[Category: | [[Category: Phosphorylation]] | ||
[[Category: | [[Category: Polymorphism]] | ||
[[Category: | [[Category: Protein kinase]] | ||
[[Category: | [[Category: Serine/threonine-protein 2 kinase]] | ||
[[Category: | [[Category: Transferase]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 20:47:15 2008'' | |||
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Revision as of 17:47, 3 May 2008
STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032
Overview
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 Structure
2BTS is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
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 Page seeded by OCA on Sat May 3 20:47:15 2008
