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TitlePan-mutant IDH1 inhibitor BAY 1436032 for effective treatment of IDH1 mutant astrocytoma in vivo.
Journal, issue, pagesActa Neuropathol., Vol. 133, Page 629-644, Year 2017
Publish dateJul 7, 2016 (structure data deposition date)
AuthorsPusch, S. / Krausert, S. / Fischer, V. / Balss, J. / Ott, M. / Schrimpf, D. / Capper, D. / Sahm, F. / Eisel, J. / Beck, A.C. ...Pusch, S. / Krausert, S. / Fischer, V. / Balss, J. / Ott, M. / Schrimpf, D. / Capper, D. / Sahm, F. / Eisel, J. / Beck, A.C. / Jugold, M. / Eichwald, V. / Kaulfuss, S. / Panknin, O. / Rehwinkel, H. / Zimmermann, K. / Hillig, R.C. / Guenther, J. / Toschi, L. / Neuhaus, R. / Haegebart, A. / Hess-Stumpp, H. / Bauser, M. / Wick, W. / Unterberg, A. / Herold-Mende, C. / Platten, M. / von Deimling, A.
External linksActa Neuropathol. / PubMed:28124097
MethodsX-ray diffraction
Resolution2.7 Å
Structure data

PDB-5lge:
Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-6VN:
2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / IDH1 / ALLOSTERIC INHIBITOR / NADP+

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