6Q4E

CDK2 in complex with FragLite33

Summary for 6Q4E

DescriptorCyclin-dependent kinase 2, DIMETHYL SULFOXIDE, 6-iodanyl-7~{H}-purin-2-amine, ... (4 entities in total)
Functional Keywordsfragment, fraglite, cdk2, inhibitor, cell cycle
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight35178.64
Authors
Wood, D.J.,Martin, M.P.,Noble, M.E.M. (deposition date: 2018-12-05, release date: 2019-03-20, Last modification date: 2019-04-03)
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
X-RAY DIFFRACTION (1.06 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.213120 2.8% 8.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6q4e
no rotation
Molmil generated image of 6q4e
rotated about x axis by 90°
Molmil generated image of 6q4e
rotated about y axis by 90°