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Structure paper

TitleStructure-based discovery of IHMT-IDH1-053 as a potent irreversible IDH1 mutant selective inhibitor.
Journal, issue, pagesEur. J. Med. Chem., Vol. 256, Page 115411-115411, Year 2023
Publish dateOct 27, 2022 (structure data deposition date)
AuthorsLiang, Q. / Wang, B. / Zou, F. / Guo, G. / Wang, W. / Liu, Q. / Shen, L. / Hu, C. / Wang, A. / Huang, T. ...Liang, Q. / Wang, B. / Zou, F. / Guo, G. / Wang, W. / Liu, Q. / Shen, L. / Hu, C. / Wang, A. / Huang, T. / He, Y. / Xia, R. / Ge, J. / Liu, J.
External linksEur. J. Med. Chem. / PubMed:37209613
MethodsX-ray diffraction
Resolution2.8 Å
Structure data

PDB-8hb9:
Crystal Structure of Human IDH1 R132H Mutant in Complex with NADPH and Compound IHMT-IDH1-053
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-R1R:
[2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium

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

ChemComp-GOL:
GLYCEROL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE

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