Crystal structure of human KDM4A in complex with compound 18a

Summary for 6H4O

DescriptorLysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ... (7 entities in total)
Functional Keywordshistone demethylase, inhibitor, transcription, oxidoreductase
Biological sourceHomo sapiens (Human)
Total number of polymer chains4
Total molecular weight170305.13
Le Bihan, Y.V.,van Montfort, R.L.M. (deposition date: 2018-07-23, release date: 2019-06-12)
Primary citation
Le Bihan, Y.V.,Lanigan, R.M.,Atrash, B.,McLaughlin, M.G.,Velupillai, S.,Malcolm, A.G.,England, K.S.,Ruda, G.F.,Mok, N.Y.,Tumber, A.,Tomlin, K.,Saville, H.,Shehu, E.,McAndrew, C.,Carmichael, L.,Bennett, J.M.,Jeganathan, F.,Eve, P.,Donovan, A.,Hayes, A.,Wood, F.,Raynaud, F.I.,Fedorov, O.,Brennan, P.E.,Burke, R.,van Montfort, R.L.M.,Rossanese, O.W.,Blagg, J.,Bavetsias, V.
C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177:316-337, 2019
PubMed: 31158747 (PDB entries with the same primary citation)
DOI: 10.1016/j.ejmech.2019.05.041
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21420 2.9% 3.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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