2bts: Difference between revisions
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[[Image:2bts.gif|left|200px]] | [[Image:2bts.gif|left|200px]] | ||
'''STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032''' | {{Structure | ||
|PDB= 2bts |SIZE=350|CAPTION= <scene name='initialview01'>2bts</scene>, resolution 1.99Å | |||
|SITE= <scene name='pdbsite=AC1:U32+Binding+Site+For+Chain+A'>AC1</scene> | |||
|LIGAND= <scene name='pdbligand=U32:4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE'>U32</scene> | |||
|ACTIVITY= [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] | |||
|GENE= | |||
}} | |||
'''STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
2BTS is a [ | 2BTS is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2BTS OCA]. | ||
==Reference== | ==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:[http:// | 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:[http://www.ncbi.nlm.nih.gov/pubmed/16260160 16260160] | ||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
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[[Category: transferase]] | [[Category: transferase]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:06:38 2008'' | ||
Revision as of 14:06, 20 March 2008
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| 2bts, resolution 1.99Å | |||||||||||||
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| Sites: | AC1 | ||||||||||||
| Ligands: | U32 | ||||||||||||
| Activity: | Transferred entry: 2.7.11.1, with EC number 2.7.1.37 | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
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
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