IRE1 kinase/RNase in complex with imidazo[1,2-b]pyridazin-8-amine compound 33

Summary for 6HV0

DescriptorSerine/threonine-protein kinase/endoribonuclease IRE1, 6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine (3 entities in total)
Functional Keywordsunfolded protein response allosteric inhibitor, signaling protein
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight48082.6
Bayliss, R.,Bhatia, C.,Collins, I. (deposition date: 2018-10-09, release date: 2019-02-27, Last modification date: 2019-03-27)
Primary citation
Colombano, G.,Caldwell, J.J.,Matthews, T.P.,Bhatia, C.,Joshi, A.,McHardy, T.,Mok, N.Y.,Newbatt, Y.,Pickard, L.,Strover, J.,Hedayat, S.,Walton, M.I.,Myers, S.M.,Jones, A.M.,Saville, H.,McAndrew, C.,Burke, R.,Eccles, S.A.,Davies, F.E.,Bayliss, R.,Collins, I.
Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
J.Med.Chem., 62:2447-2465, 2019
PubMed: 30779566 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b01721
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2717 0.5% 4.6% 2.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6hv0
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Molmil generated image of 6hv0
rotated about x axis by 90°
Molmil generated image of 6hv0
rotated about y axis by 90°