Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 13)

Summary for 5VIO

DescriptorMitogen-activated protein kinase kinase kinase 5, 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide (3 entities in total)
Functional Keywordsask1, kinase drug discovery, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationCytoplasm Q99683
Total number of polymer chains4
Total molecular weight133101.75
Jasti, J.,Chang, J.,Kurumbail, R. (deposition date: 2017-04-17, release date: 2018-01-17, Last modification date: 2018-01-31)
Primary citation
Lovering, F.,Morgan, P.,Allais, C.,Aulabaugh, A.,Brodfuehrer, J.,Chang, J.,Coe, J.,Ding, W.,Dowty, H.,Fleming, M.,Frisbie, R.,Guzova, J.,Hepworth, D.,Jasti, J.,Kortum, S.,Kurumbail, R.,Mohan, S.,Papaioannou, N.,Strohbach, J.W.,Vincent, F.,Lee, K.,Zapf, C.W.
Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145:606-621, 2017
PubMed: 29348070 (PDB entries with the same primary citation)
DOI: 10.1016/j.ejmech.2017.12.041
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.22641.8%6.7%11.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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PDB entries from 2020-08-05