CDK2 in complex with FragLite31

Summary for 6Q4D

DescriptorCyclin-dependent kinase 2, 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid (3 entities in total)
Functional Keywordsfragment, fraglite, cdk2, inhibitor, cell cycle
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight36231.77
Wood, D.J.,Martin, M.P.,Noble, M.E.M. (deposition date: 2018-12-05, release date: 2019-03-20)
Primary citation
Wood, D.,Lopez-Fernandez, J.D.,Knight, L.,Al-Khawaldeh, I.,Gai, C.,Lin, S.,Martin, M.P.,Miller, D.,Cano, C.,Endicott, J.,Hardcastle, I.,Noble, M.,Waring, M.J.
FragLites - minimal, halogenated fragments displaying pharmacophore doublets. An efficient approach to druggability assessment and hit generation.
J.Med.Chem., 2019
PubMed: 30860382 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.9b00304
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.17750 1.2% 8.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6q4d
no rotation
Molmil generated image of 6q4d
rotated about x axis by 90°
Molmil generated image of 6q4d
rotated about y axis by 90°