CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one

Summary for 6HRP

DescriptorTyrosine-protein kinase BTK, 6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one (3 entities in total)
Functional Keywordstransferase-transferase inhibitor complex, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight33160.81
Janson, C.,Kuglstatter, A. (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 0.19350 0.4% 3.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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