CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 12-(6-tert-butyl-8-fluoro-1-oxo-phthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-azatricyclo[,7]pentadeca-1(15),2(7),3,11,13-pentaen-5-one

Summary for 6HRT

DescriptorTyrosine-protein kinase BTK, (9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one (3 entities in total)
Functional Keywordstransferase-transferase inhibitor complex, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight33185.86
Kuglstatter, A.,Janson, C. (deposition date: 2018-09-28, release date: 2019-03-20, Last modification date: 2019-04-03)
Primary citation
Lopez-Tapia, F.,Lou, Y.,Brotherton-Pleiss, C.,Kuglstatter, A.,So, S.S.,Kondru, R.
A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation.
Bioorg.Med.Chem.Lett., 29:1074-1078, 2019
PubMed: 30857747 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2019.03.001
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.19850 0.4% 3.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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