5L58
 
 | | Crystal structure of Iso-citrate Dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor (Compound 2) | | Descriptor: | 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Levy, C. | | Deposit date: | 2016-05-28 | | Release date: | 2016-12-14 | | Last modified: | 2019-10-09 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | 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, 2016
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5TQH
 | | IDH1 R132H mutant in complex with IDH889 | | Descriptor: | (4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-10-24 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1.
ACS Med Chem Lett, 8, 2017
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5SVF
 | | IDH1 R132H in complex with IDH125 | | Descriptor: | (4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-05 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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5SVO
 | | Structure of IDH2 mutant R140Q | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Isocitrate dehydrogenase [NADP], mitochondrial, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-06 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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5SVN
 | | Structure of IDH2 mutant R172K | | Descriptor: | DI(HYDROXYETHYL)ETHER, Isocitrate dehydrogenase [NADP], mitochondrial, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-06 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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5LGE
 | | Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid, ACETATE ION, ... | | Authors: | Hillig, R.C, Hars, U, Korndoerfer, I.P. | | Deposit date: | 2016-07-07 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Pan-mutant IDH1 inhibitor BAY 1436032 for effective treatment of IDH1 mutant astrocytoma in vivo.
Acta Neuropathol., 133, 2017
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5SUN
 | | IDH1 R132H in complex with IDH146 | | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-03 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.477 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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5GRL
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5GRF
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5GRE
 | | Crystal structure of the alpha gamma heterodimer of human IDH3 in complex with Mg(2+), citrate and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CITRIC ACID, Isocitrate dehydrogenase [NAD] subunit alpha, ... | | Authors: | Ma, T, Peng, Y, Ding, J. | | Deposit date: | 2016-08-11 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Molecular mechanism of the allosteric regulation of the alpha gamma heterodimer of human NAD-dependent isocitrate dehydrogenase.
Sci Rep, 7, 2017
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5GRH
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5GRI
 | | Crystal structure of the alpha gamma heterodimer of human IDH3 in complex with Mg(2+) and citrate | | Descriptor: | CITRIC ACID, Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial, ... | | Authors: | Ma, T, Peng, Y, Ding, J. | | Deposit date: | 2016-08-11 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Molecular mechanism of the allosteric regulation of the alpha gamma heterodimer of human NAD-dependent isocitrate dehydrogenase.
Sci Rep, 7, 2017
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5I95
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Homodimer bound to NADPH and alpha-Ketoglutaric acid | | Descriptor: | 2-OXOGLUTARIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Zhang, B, Jin, L, Wu, W, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | | Deposit date: | 2016-02-19 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
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5I96
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with AG-221 (Enasidenib) Inhibitor. | | Descriptor: | 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol, ACETATE ION, CALCIUM ION, ... | | Authors: | Wei, W, Zhang, B, Jin, L, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | | Deposit date: | 2016-02-19 | | Release date: | 2017-03-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
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5H3E
 | | Crystal structure of mouse isocitrate dehydrogenases 2 K256Q mutant complexed with isocitrate | | Descriptor: | ISOCITRIC ACID, Isocitrate dehydrogenase [NADP], mitochondrial, ... | | Authors: | Xu, Y, Liu, L, Miyakawa, T, Nakamura, A, Tanokura, M. | | Deposit date: | 2016-10-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Studies on the regulatory mechanism of isocitrate dehydrogenase 2 using acetylation mimics
Sci Rep, 7, 2017
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5H3F
 | | Crystal structure of mouse isocitrate dehydrogenases 2 complexed with isocitrate | | Descriptor: | ISOCITRIC ACID, Isocitrate dehydrogenase [NADP], mitochondrial, ... | | Authors: | Xu, Y, Liu, L, Miyakawa, T, Nakamura, A, Tanokura, M. | | Deposit date: | 2016-10-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Studies on the regulatory mechanism of isocitrate dehydrogenase 2 using acetylation mimics
Sci Rep, 7, 2017
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5YFM
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5YFN
 | | Human isocitrate dehydrogenase 1 bound with isocitrate | | Descriptor: | ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, ... | | Authors: | Nordlund, P, Chen, D, Jansson, A, Larsson, A. | | Deposit date: | 2017-09-21 | | Release date: | 2017-10-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Human isocitrate dehydrogenase 1 bound with isocitrate
To Be Published
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6B0Z
 | | IDH1 R132H mutant in complex with IDH305 | | Descriptor: | (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2017-09-15 | | Release date: | 2017-11-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.334 Å) | | Cite: | Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor.
ACS Med Chem Lett, 8, 2017
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5M2E
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6C0E
 | | Crystal Structure of Isocitrate Dehydrogenase from Legionella pneumophila with bound NADPH with an alpha-ketoglutarate adduct | | Descriptor: | (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid, CHLORIDE ION, GLYCINE, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2017-12-29 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of Isocitrate Dehydrogenase from Legionella pneumophila with bound NADPH with an ??-ketoglutarate adduct
to be published
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5YVT
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5YZI
 | | Crystal Structure of Mouse Cytosolic Isocitrate Dehydrogenase complexed with Cadmium | | Descriptor: | CADMIUM ION, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cho, H.J, Kang, B.S. | | Deposit date: | 2017-12-14 | | Release date: | 2018-07-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.519 Å) | | Cite: | NADP+-dependent cytosolic isocitrate dehydrogenase provides NADPH in the presence of cadmium due to the moderate chelating effect of glutathione.
J. Biol. Inorg. Chem., 23, 2018
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5YZH
 | | Crystal Structure of Mouse Cytosolic Isocitrate Dehydrogenase | | Descriptor: | GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cho, H.J, Kang, B.S. | | Deposit date: | 2017-12-14 | | Release date: | 2018-07-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.994 Å) | | Cite: | NADP+-dependent cytosolic isocitrate dehydrogenase provides NADPH in the presence of cadmium due to the moderate chelating effect of glutathione.
J. Biol. Inorg. Chem., 23, 2018
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6BL0
 | | Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11 | | Descriptor: | (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Jakob, C.G, Qiu, W. | | Deposit date: | 2017-11-09 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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