4CFM

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

Summary for 4CFM

• Entry DOI: 10.2210/pdb4cfm/pdb
• Descriptor: CYCLIN-DEPENDENT KINASE 2, CYCLIN-A2, 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine, ... (4 entities in total)
• Functional Keywords: cell cycle, cyclin dependent kinases, structure-based drug design, conformational restraint, reversed binding mode
• Biological source: HOMO SAPIENS (HUMAN); More
• Cellular location: Cytoplasm, cytoskeleton, microtubule organizing center, centrosome: P24941; Nucleus : P20248
• Total number of polymer chains: 4
• Total formula weight: 128859.28

Authors

Carbain, B.,Paterson, D.J.,Anscombe, E.,Campbell, A.,Cano, C.,Echalier, A.,Endicott, J.,Golding, B.T.,Haggerty, K.,Hardcastle, I.R.,Jewsbury, P.,Newell, D.R.,Noble, M.E.M.,Roche, C.,Wang, L.Z.,Griffin, R. (deposition date: 2013-11-18, release date: 2014-12-10, Last modification date: 2023-12-20)

• 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; DOI: 10.1021/JM401555V

Experimental method

X-RAY DIFFRACTION (2.85 Å)