LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid

Summary for 6DQ7

DescriptorLinked KDM5A Jmj Domain, N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine, MANGANESE (II) ION, ... (6 entities in total)
Functional Keywordsdemethylase inhibition, oxidoreductase-inhibitor complex, oxidoreductase/inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight38554.37
Horton, J.R.,Cheng, X. (deposition date: 2018-06-10, release date: 2019-06-12)
Primary citation
Horton, J.R.,Liu, X.,Woodcock, C.B.,Shanks, J.,Zhang, X.,Rai, G.,Mott, B.,Jansen, D.J.,Kales, S.,Henderson, M.J.,Pohida, K.,Fang, Y.,Hu, X.,Jadhav, A.,Maloney, D.,Hall, M.D.,Simeonov, A.,Fu, H.,Vertino, P.M.,Cheng, X.
Structure-based Engineering of Reversible Covalent Inhibitors Against Histone Lysine Demethylase 5A
To Be Published,
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.20820 0.8% 6.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution