Crystal structure of the human TTK in complex with an inhibitor

Summary for 6N6O

DescriptorDual specificity protein kinase TTK, 4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide, PENTAETHYLENE GLYCOL, ... (5 entities in total)
Functional Keywordsprotein kinase activity protein serine/threonine/tyrosine kinase activity atp binding protein phosphorylation mitotic cell cycle checkpoint chromosome separation, signaling protein
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight33783.12
Fenalti, G. (deposition date: 2018-11-26, release date: 2019-05-15, Last modification date: 2019-05-22)
Primary citation
Riggs, J.R.,Elsner, J.,Cashion, D.,Robinson, D.,Tehrani, L.,Nagy, M.,Fultz, K.E.,Krishna Narla, R.,Peng, X.,Tran, T.,Kulkarni, A.,Bahmanyar, S.,Condroski, K.,Pagarigan, B.,Fenalti, G.,LeBrun, L.,Leftheris, K.,Zhu, D.,Boylan, J.F.
Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy.
J.Med.Chem., 62:4401-4410, 2019
PubMed: 30998356 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b01869
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2462 0.8% 1.6%0MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution