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Structure paper

TitleStructure-Based Design and Identification of FT-2102 (Olutasidenib), a Potent Mutant-Selective IDH1 Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 1612-1623, Year 2020
Publish dateAug 25, 2019 (structure data deposition date)
AuthorsCaravella, J.A. / Lin, J. / Diebold, R.B. / Campbell, A.M. / Ericsson, A. / Gustafson, G. / Wang, Z. / Castro, J. / Clarke, A. / Gotur, D. ...Caravella, J.A. / Lin, J. / Diebold, R.B. / Campbell, A.M. / Ericsson, A. / Gustafson, G. / Wang, Z. / Castro, J. / Clarke, A. / Gotur, D. / Josephine, H.R. / Katz, M. / Kershaw, M. / Yao, L. / Toms, A.V. / Barr, K.J. / Dinsmore, C.J. / Walker, D. / Ashwell, S. / Lu, W.
External linksJ. Med. Chem. / PubMed:31971798
MethodsX-ray diffraction
Resolution2.11 Å
Structure data

PDB-6u4j:
Crystal structure of IDH1 R132H mutant in complex with FT-2102
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-CL:
Unknown entry

ChemComp-PWV:
5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile / phospholipid*YM

ChemComp-FLC:
CITRATE ANION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOxidoreductase/Inhibitor / IDH1 / allosteric inhibitor / Oxidoreductase / Inhibitor complex / Oxidoreductase-Inhibitor complex

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