8HB9

Crystal Structure of Human IDH1 R132H Mutant in Complex with NADPH and Compound IHMT-IDH1-053

This is a non-PDB format compatible entry.

Summary for 8HB9

• Entry DOI: 10.2210/pdb8hb9/pdb
• Descriptor: Isocitrate dehydrogenase [NADP] cytoplasmic, [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, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... (6 entities in total)
• Functional Keywords: oxidoreductase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 4
• Total formula weight: 193741.26

Authors

Guo, G.,Wang, B.,Liu, J.,Liu, Q. (deposition date: 2022-10-27, release date: 2023-05-24, Last modification date: 2024-02-07)

• Primary citation: Liang, Q.,Wang, B.,Zou, F.,Guo, G.,Wang, W.,Wang, W.,Liu, Q.,Shen, L.,Hu, C.,Wang, W.,Wang, A.,Huang, T.,He, Y.,Xia, R.,Ge, J.,Liu, J.,Liu, Q.; Structure-based discovery of IHMT-IDH1-053 as a potent irreversible IDH1 mutant selective inhibitor.; Eur.J.Med.Chem., 256:115411-115411, 2023; PubMed: 37209613; DOI: 10.1016/j.ejmech.2023.115411

Experimental method

X-RAY DIFFRACTION (2.8 Å)