Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2

Summary for 6BKY

DescriptorIsocitrate dehydrogenase [NADP] cytoplasmic, (2S)-2-hydroxybutanedioic acid, MAGNESIUM ION, ... (5 entities in total)
Functional Keywordsdehydrogenase, inhibitor, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains6
Total molecular weight290777.02
Jakob, C.G.,Qiu, W. (deposition date: 2017-11-09, release date: 2018-07-25, Last modification date: 2018-08-22)
Primary citation
Jakob, C.G.,Upadhyay, A.K.,Donner, P.L.,Nicholl, E.,Addo, S.N.,Qiu, W.,Ling, C.,Gopalakrishnan, S.M.,Torrent, M.,Cepa, S.P.,Shanley, J.,Shoemaker, A.R.,Sun, C.C.,Vasudevan, A.,Woller, K.R.,Shotwell, J.B.,Shaw, B.,Bian, Z.,Hutti, J.E.
Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61:6647-6657, 2018
PubMed: 30004704 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b00305
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.226103.6%0.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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Molmil generated image of 6bky
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