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: 2024-05-01) |
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: 28002956DOI: 10.1021/acs.jmedchem.6b01320 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (3.04 Å) |
Structure validation
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