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2bts
From Proteopedia
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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 with U32 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.
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 Mon Nov 5 17:48:31 2007
Categories: Homo sapiens | Single protein | Transferred entry: 2.7.11.1 | Amici, R. | Casale, E. | Pevarello, P. | Roletto, F. | Villa, M. | Vulpetti, A. | U32 | Atp-binding | Cell cycle | Cell division | Mitosis | Phosphorylation | Polymorphism | Protein kinase | Serine/threonine-protein 2 kinase | Transferase
