5L58

Crystal structure of Iso-citrate Dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor (Compound 2)

Summary for 5L58

Entry DOI	10.2210/pdb5l58/pdb
Descriptor	Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid (3 entities in total)
Functional Keywords	iso-citrate dehydrogenase, allosteric, oxidoreductase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	47670.97
Authors	Levy, C. (deposition date: 2016-05-28, release date: 2016-12-14, Last modification date: 2019-10-09)
Primary citation	Jones, S.,Ahmet, J.,Ayton, K.,Ball, M.,Cockerill, M.,Fairweather, E.,Hamilton, N.,Harper, P.,Hitchin, J.,Jordan, A.,Levy, C.,Lopez, R.,McKenzie, E.,Packer, M.,Plant, D.,Simpson, I.,Simpson, P.,Sinclair, I.,Somervaille, T.C.,Small, H.,Spencer, G.J.,Thomson, G.,Tonge, M.,Waddell, I.,Walsh, J.,Waszkowycz, B.,Wigglesworth, M.,Wiseman, D.H.,Ogilvie, D. Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells. J.Med.Chem., 59:11120-11137, 2016 Cited by PubMed: 28002956 DOI: 10.1021/acs.jmedchem.6b01320 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (3.04 Å)

Structure validation