6BL0

Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11

Summary for 6BL0

DescriptorIsocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, ISOCITRIC ACID, ... (6 entities in total)
Functional Keywordsdehydrogenase, inhibitor, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains3
Total molecular weight147009.77
Authors
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
X-RAY DIFFRACTION (2.17 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.23720.1%2.9%1.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6bl0
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Molmil generated image of 6bl0
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Molmil generated image of 6bl0
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More Biological unit images

Molmil generated image of 6bl0
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Molmil generated image of 6bl0
rotated about x axis by 90°
Molmil generated image of 6bl0
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (6bl0.pdb2.gz [149.7 KB])
Coordinate files for Biological unit (6bl0.pdb1.gz [145.15 KB])