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2bts
From Proteopedia
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|SITE= <scene name='pdbsite=AC1:U32+Binding+Site+For+Chain+A'>AC1</scene> | |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> | |LIGAND= <scene name='pdbligand=U32:4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE'>U32</scene> | ||
| - | |ACTIVITY= [http://en.wikipedia.org/wiki/ | + | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span> |
|GENE= | |GENE= | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY= | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2bts FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2bts OCA], [http://www.ebi.ac.uk/pdbsum/2bts PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2bts RCSB]</span> | ||
}} | }} | ||
| Line 21: | Line 24: | ||
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] | 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: Non-specific serine/threonine protein kinase]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
| - | [[Category: Transferred entry: 2 7.11 1]] | ||
[[Category: Amici, R.]] | [[Category: Amici, R.]] | ||
[[Category: Casale, E.]] | [[Category: Casale, E.]] | ||
| Line 29: | Line 32: | ||
[[Category: Villa, M.]] | [[Category: Villa, M.]] | ||
[[Category: Vulpetti, A.]] | [[Category: Vulpetti, A.]] | ||
| - | [[Category: U32]] | ||
[[Category: atp-binding]] | [[Category: atp-binding]] | ||
[[Category: cell cycle]] | [[Category: cell cycle]] | ||
| Line 40: | Line 42: | ||
[[Category: transferase]] | [[Category: transferase]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 02:11:37 2008'' |
Revision as of 23:11, 30 March 2008
| |||||||
| , resolution 1.99Å | |||||||
|---|---|---|---|---|---|---|---|
| Sites: | |||||||
| Ligands: | |||||||
| Activity: | Non-specific serine/threonine protein kinase, with EC number 2.7.11.1 | ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| 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
Page seeded by OCA on Mon Mar 31 02:11:37 2008
Categories: Homo sapiens | Non-specific serine/threonine protein kinase | Single protein | Amici, R. | Casale, E. | Pevarello, P. | Roletto, F. | Villa, M. | Vulpetti, A. | Atp-binding | Cell cycle | Cell division | Mitosis | Phosphorylation | Polymorphism | Protein kinase | Serine/threonine-protein 2 kinase | Transferase
