Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one

Summary for 6QXU

DescriptorPoly [ADP-ribose] polymerase tankyrase-1, BETA-MERCAPTOETHANOL, 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, ... (5 entities in total)
Functional Keywordstankyrase, parp, inhibitor, transferase-transferase inhibitor complex, transferase, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight24672.3
Musil, D.,Lehmann, D.,Buchstaller, H.-P. (deposition date: 2019-03-08, release date: 2019-08-14)
Primary citation
Buchstaller, H.P.,Anlauf, U.,Dorsch, D.,Kuhn, D.,Lehmann, M.,Leuthner, B.,Musil, D.,Radtki, D.,Ritzert, C.,Rohdich, F.,Schneider, R.,Esdar, C.
Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
J.Med.Chem., 2019
PubMed: 31381853 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.9b00656
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.20600 1.1% 1.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution