Crystal Structure of Human p38alpha complexed with PH-797804

Summary for 3HLL

DescriptorMitogen-activated protein kinase 14, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, ... (5 entities in total)
Functional Keywordsatp-binding, kinase, nucleotide-binding, nucleus, phosphoprotein, serine/threonine-protein kinase, transferase
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm (By similarity) Q16539
Total number of polymer chains1
Total molecular weight42140.7
Shieh, H.-S.,Williams, J.M.,Stegeman, R.A.,Kurumbail, R.G. (deposition date: 2009-05-27, release date: 2009-07-14, Last modification date: 2011-07-13)
Primary citation
Xing, L.,Shieh, H.S.,Selness, S.R.,Devraj, R.V.,Walker, J.K.,Devadas, B.,Hope, H.R.,Compton, R.P.,Schindler, J.F.,Hirsch, J.L.,Benson, A.G.,Kurumbail, R.G.,Stegeman, R.A.,Williams, J.M.,Broadus, R.M.,Walden, Z.,Monahan, J.B.
Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48:6402-6411, 2009
PubMed: 19496616 (PDB entries with the same primary citation)
DOI: 10.1021/bi900655f
MImport into Mendeley
Experimental method
NMR Information

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.25270.6%4.7%12.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution