5L58

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

5L58 の概要

• エントリーDOI: 10.2210/pdb5l58/pdb
• 分子名称: 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)
• 機能のキーワード: iso-citrate dehydrogenase, allosteric, oxidoreductase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 47670.97

構造登録者

Levy, C. (登録日: 2016-05-28, 公開日: 2016-12-14, 最終更新日: 2019-10-09)

• 主引用文献: 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; PubMed: 28002956; DOI: 10.1021/acs.jmedchem.6b01320

実験手法

X-RAY DIFFRACTION (3.04 Å)