2BTS

STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032

Summary for 2BTS

• Entry DOI: 10.2210/pdb2bts/pdb
• Related: 1AQ1 1B38 1B39 1BUH 1CKP 1DI8 1DM2 1E1V 1E1X 1E9H 1F5Q 1FIN 1FQ1 1FVT 1FVV 1G5S 1GIH 1GII 1GIJ 1GY3 1GZ8 1H00 1H01 1H07 1H08 1H0V 1H0W 1H1P 1H1Q 1H1R 1H1S 1H24 1H25 1H26 1H27 1H28 1HCK 1HCL 1JST 1JSU 1JSV 1JVP 1KE5 1KE6 1KE7 1KE8 1KE9 1OGU 1OI9 1OIQ 1OIR 1OIT 1OIU 1OIY 1OKU 1OKV 1OKW 1OL1 1OL2 1P2A 1P5E 1PF8 1PKD 1PW2 1PXI 1PXJ 1PXK 1PXL 1PXM 1PXN 1PXO 1PXP 1PYE 1QMZ 1R78 1URC 1URW 1V1K 1VYW 1VYZ 1W0X 1W8C 1W98 1WCC 1Y8Y 1Y91 2B52 2B53 2B54 2B55 2BHE 2BHH 2BKZ 2BPM 2BTR 2C4G 2C5N 2C5O 2C5P 2C5T 2C5X 2C5Y
• Descriptor: CELL DIVISION PROTEIN KINASE 2, 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE (3 entities in total)
• Functional Keywords: protein kinase, transferase, serine/threonine-protein 2 kinase, phosphorylation, cell division, atp-binding, cell cycle, mitosis, polymorphism
• Biological source: HOMO SAPIENS (HUMAN)
• Total number of polymer chains: 1
• Total formula weight: 34273.88

Authors

Vulpetti, A.,Casale, E.,Roletto, F.,Amici, R.,Villa, M.,Pevarello, P. (deposition date: 2005-06-06, release date: 2005-11-09, Last modification date: 2024-05-08)

Primary citation

Vulpetti, A.,Casale, E.,Roletto, F.,Amici, R.,Villa, M.,Pevarello, P.
Structure-Based Drug Design to the Discovery of New 2-Aminothiazole Cdk2 Inhibitors.
J.Mol.Graph.Model., 24:341-, 2006

PubMed Abstract: 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.

PubMed: 16260160
DOI: 10.1016/J.JMGM.2005.09.012

Experimental method

X-RAY DIFFRACTION (1.99 Å)