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TitleOptimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1.
Journal, issue, pagesACS Med Chem Lett, Vol. 8, Page 151-156, Year 2017
Publish dateOct 24, 2016 (structure data deposition date)
AuthorsLevell, J.R. / Caferro, T. / Chenail, G. / Dix, I. / Dooley, J. / Firestone, B. / Fortin, P.D. / Giraldes, J. / Gould, T. / Growney, J.D. ...Levell, J.R. / Caferro, T. / Chenail, G. / Dix, I. / Dooley, J. / Firestone, B. / Fortin, P.D. / Giraldes, J. / Gould, T. / Growney, J.D. / Jones, M.D. / Kulathila, R. / Lin, F. / Liu, G. / Mueller, A. / van der Plas, S. / Slocum, K. / Smith, T. / Terranova, R. / Toure, B.B. / Tyagi, V. / Wagner, T. / Xie, X. / Xu, M. / Yang, F.S. / Zhou, L.X. / Pagliarini, R. / Cho, Y.S.
External linksACS Med Chem Lett / PubMed:28197303
MethodsX-ray diffraction
Resolution2.2 Å
Structure data

PDB-5tqh:
IDH1 R132H mutant in complex with IDH889
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-FLC:
CITRATE ANION

ChemComp-7J2:
(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

ChemComp-NDP:
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Isocitrate dehydrogenase / Rossmann fold / NADPH / inhibitor

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