TTK kinase domain in complex with a PEG-linked pyrimido-indolizine

Summary for 5NA0

DescriptorDual specificity protein kinase TTK, ~{N}-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[[2-methoxy-4-[4-(2-methoxyethanoyl)piperazin-1-yl]phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (3 entities in total)
Functional Keywordskinase, inhibitor, mitosis, mps1, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight36971.17
Uitdehaag, J.,Willemsen-Seegers, N.,de Man, J.,Buijsman, R.C.,Zaman, G.J.R. (deposition date: 2017-02-27, release date: 2017-05-31, Last modification date: 2017-08-23)
Primary citation
Uitdehaag, J.C.M.,de Man, J.,Willemsen-Seegers, N.,Prinsen, M.B.W.,Libouban, M.A.A.,Sterrenburg, J.G.,de Wit, J.J.P.,de Vetter, J.R.F.,de Roos, J.A.D.M.,Buijsman, R.C.,Zaman, G.J.R.
Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429:2211-2230, 2017
PubMed: 28539250 (PDB entries with the same primary citation)
DOI: 10.1016/j.jmb.2017.05.014
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.265101.6%7.7%1.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution