3NUX

CDK6 (monomeric) in complex with inhibitor

Summary for 3NUX

• Entry DOI: 10.2210/pdb3nux/pdb
• Related: 3NUP
• Descriptor: Cell division protein kinase 6, 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine (3 entities in total)
• Functional Keywords: kinase, protein kinase, atp binding, phosphorylation, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: Q00534
• Total number of polymer chains: 1
• Total formula weight: 35418.11

Authors

Chopra, R. (deposition date: 2010-07-07, release date: 2010-12-22, Last modification date: 2024-02-21)

Primary citation

Cho, Y.S.,Borland, M.,Brain, C.,Chen, C.H.,Cheng, H.,Chopra, R.,Chung, K.,Groarke, J.,He, G.,Hou, Y.,Kim, S.,Kovats, S.,Lu, Y.,O'Reilly, M.,Shen, J.,Smith, T.,Trakshel, G.,Vogtle, M.,Xu, M.,Xu, M.,Sung, M.J.
4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53:7938-7957, 2010

PubMed Abstract: Identification and structure-guided optimization of a series of 4-(pyrazol-4-yl)-pyrimidines as selective CDK4/6 inhibitors is reported herein. Several potency and selectivity determinants were established based on the X-ray crystallographic analysis of representative compounds bound to monomeric CDK6. Significant selectivity for CDK4/6 over CDK1 and CDK2 was demonstrated with several compounds in both enzymatic and cellular assays.

PubMed: 21038853
DOI: 10.1021/jm100571n

Experimental method

X-RAY DIFFRACTION (2.7 Å)