4CFX

Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.

Summary for 4CFX

Related4CFM 4CFN 4CFU 4CFV 4CFW
DescriptorCYCLIN-DEPENDENT KINASE 2, CYCLIN-A2, 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide, ... (4 entities in total)
Functional Keywordscell cycle, structure-based drug design, conformational restraint, reversed binding mode
Biological sourceHOMO SAPIENS (HUMAN)
Cellular locationCytoplasm, cytoskeleton, microtubule organizing center, centrosome P24941
Nucleus  P20248
Total number of polymer chains4
Total molecular weight129475.82
Authors
Primary citation
Carbain, B.,Paterson, D.J.,Anscombe, E.,Campbell-Dexter, A.,Cano, C.,Echalier, A.,Endicott, J.,Golding, B.T.,Haggerty, K.,Hardcastle, I.R.,Jewsbury, P.J.,Newell, D.R.,Noble, M.,Roche, C.,Wang, L.,Griffin, R.J.
8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57:56-, 2014
PubMed: 24304238 (PDB entries with the same primary citation)
DOI: 10.1021/JM401555V
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (3.5 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.269100.5%9.4%1.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report