Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline

Summary for 3T9T

DescriptorTyrosine-protein kinase ITK/TSK, (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL, ... (4 entities in total)
Functional Keywordskinase domain, alpha/beta, atp binding, phosphorylation, intracellular, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm Q08881
Total number of polymer chains1
Total molecular weight31075.49
Han, S.,Caspers, N. (deposition date: 2011-08-03, release date: 2011-10-12, Last modification date: 2011-10-26)
Primary citation
Kim, K.H.,Maderna, A.,Schnute, M.E.,Hegen, M.,Mohan, S.,Miyashiro, J.,Lin, L.,Li, E.,Keegan, S.,Lussier, J.,Wrocklage, C.,Nickerson-Nutter, C.L.,Wittwer, A.J.,Soutter, H.,Caspers, N.,Han, S.,Kurumbail, R.,Dunussi-Joannopoulos, K.,Douhan, J.,Wissner, A.
Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Bioorg.Med.Chem.Lett., 21:6258-6263, 2011
PubMed: 21958547 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2011.09.008
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.205500.4%1.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution