6RN8

RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate

Summary for 6RN8

DescriptorReceptor-interacting serine/threonine-protein kinase 2, 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION, ... (4 entities in total)
Functional Keywordskinase, structure based drug discovery, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight72483.1
Authors
Convery, M.A.,Haile, P.A. (deposition date: 2019-05-08, release date: 2019-07-17, Last modification date: 2019-08-07)
Primary citation
Haile, P.A.,Casillas, L.N.,Votta, B.J.,Wang, G.Z.,Charnley, A.K.,Dong, X.,Bury, M.J.,Romano, J.J.,Mehlmann, J.F.,King, B.W.,Erhard, K.F.,Hanning, C.R.,Lipshutz, D.B.,Desai, B.M.,Capriotti, C.A.,Schaeffer, M.C.,Berger, S.B.,Mahajan, M.K.,Reilly, M.A.,Nagilla, R.,Rivera, E.J.,Sun, H.H.,Kenna, J.K.,Beal, A.M.,Ouellette, M.T.,Kelly, M.,Stemp, G.,Convery, M.A.,Vossenkamper, A.,MacDonald, T.T.,Gough, P.J.,Bertin, J.,Marquis, R.W.
Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62:6482-6494, 2019
PubMed: 31265286 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.9b00575
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.69 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2033 0.2% 0.8% 1.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution