5LMK

Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor

Summary for 5LMK

DescriptorCyclin-dependent kinase 2, Cyclin-A2, 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, ... (7 entities in total)
Functional Keywordscdk2; cyclin a, cell cycle, transferase, inhibitor, complex
Biological sourceHomo sapiens (Human)
Total number of polymer chains4
Total molecular weight128504.68
Authors
Echalier, A. (deposition date: 2016-08-01, release date: 2017-01-25, Last modification date: 2019-10-16)
Primary citation
Hylsova, M.,Carbain, B.,Fanfrlik, J.,Musilova, L.,Haldar, S.,Kopruluoglu, C.,Ajani, H.,Brahmkshatriya, P.S.,Jorda, R.,Krystof, V.,Hobza, P.,Echalier, A.,Paruch, K.,Lepsik, M.
Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Eur J Med Chem, 126:1118-1128, 2016
PubMed: 28039837 (PDB entries with the same primary citation)
DOI: 10.1016/j.ejmech.2016.12.023
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.4 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2491 0.5% 3.3% 4.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report