Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound

Summary for 3HP5

Related3HLL 3HP2
DescriptorMitogen-activated protein kinase 14, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, ... (4 entities in total)
Functional Keywordstwo lobes, three ligands, three binding sites, distal and extra sites. peptide flip, atp-binding, kinase, nucleotide-binding, nucleus, phosphoprotein, serine/threonine-protein kinase, transferase
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm  Q16539
Total number of polymer chains1
Total molecular weight42293.93
Shieh, H.-S.,Williams, J.M.,Stegeman, R.A.,Kurumbail, R.G. (deposition date: 2009-06-03, release date: 2009-09-29, Last modification date: 2017-11-01)
Primary citation
Selness, S.R.,Devraj, R.V.,Monahan, J.B.,Boehm, T.L.,Walker, J.K.,Devadas, B.,Durley, R.C.,Kurumbail, R.,Shieh, H.,Xing, L.,Hepperle, M.,Rucker, P.V.,Jerome, K.D.,Benson, A.G.,Marrufo, L.D.,Madsen, H.M.,Hitchcock, J.,Owen, T.J.,Christie, L.,Promo, M.A.,Hickory, B.S.,Alvira, E.,Naing, W.,Blevis-Bal, R.
Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19:5851-5856, 2009
PubMed: 19751974 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2009.08.082
MImport into Mendeley
Experimental method
NMR Information

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26070.6%6.8%5.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report