2G4O
| anomalous substructure of 3-ISOPROPYLMALATE DEHYDROGENASE | Descriptor: | 3-isopropylmalate dehydrogenase, CHLORIDE ION, SULFATE ION | Authors: | Mueller-Dieckmann, C, Weiss, M.S. | Deposit date: | 2006-02-22 | Release date: | 2007-02-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | On the routine use of soft X-rays in macromolecular crystallography. Part IV. Efficient determination of anomalous substructures in biomacromolecules using longer X-ray wavelengths. Acta Crystallogr.,Sect.D, 63, 2007
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6XXY
| Crystal structure of Haemophilus influenzae 3-isopropylmalate dehydrogenase in complex with O-isobutenyl oxalylhydroxamate. | Descriptor: | 2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid, 3-isopropylmalate dehydrogenase, MAGNESIUM ION, ... | Authors: | Miggiano, R, Rossi, F, Martignon, S, Rizzi, M. | Deposit date: | 2020-01-28 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Crystal structure of Haemophilus influenzae 3-isopropylmalate dehydrogenase (LeuB) in complex with the inhibitor O-isobutenyl oxalylhydroxamate. Biochem.Biophys.Res.Commun., 524, 2020
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2IV0
| Thermal stability of isocitrate dehydrogenase from Archaeoglobus fulgidus studied by crystal structure analysis and engineering of chimers | Descriptor: | CHLORIDE ION, ISOCITRATE DEHYDROGENASE, ZINC ION | Authors: | Stokke, R, Karlstrom, M, Yang, N, Leiros, I, Ladenstein, R, Birkeland, N.K, Steen, I.H. | Deposit date: | 2006-06-08 | Release date: | 2007-04-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Thermal Stability of Isocitrate Dehydrogenase from Archaeoglobus Fulgidus Studied by Crystal Structure Analysis and Engineering of Chimers Extremophiles, 11, 2007
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3MAP
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8BAY
| Crystal Structure of IDH1 variant R132C S280F in complex with NADPH, Ca2+ and 3-butyl-2-oxoglutarate | Descriptor: | (R)-3-butyl-2-oxopentanedioic acid, (S)-3-butyl-2-oxopentanedioic acid, CALCIUM ION, ... | Authors: | Rabe, P, Schofield, C.J, Reinbold, R, Brewitz, L. | Deposit date: | 2022-10-12 | Release date: | 2022-11-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Natural and synthetic 2-oxoglutarate derivatives are substrates for oncogenic variants of human isocitrate dehydrogenase 1 and 2. J.Biol.Chem., 299, 2023
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6U4J
| Crystal structure of IDH1 R132H mutant in complex with FT-2102 | Descriptor: | 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile, CHLORIDE ION, CITRATE ANION, ... | Authors: | Toms, A.V, Lin, J. | Deposit date: | 2019-08-25 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Based Design and Identification of FT-2102 (Olutasidenib), a Potent Mutant-Selective IDH1 Inhibitor. J.Med.Chem., 63, 2020
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7CE3
| Crystal structure of human IDH3 holoenzyme in APO form. | Descriptor: | Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial, Isocitrate dehydrogenase [NAD] subunit beta, ... | Authors: | Sun, P.K, Ding, J.P. | Deposit date: | 2020-06-21 | Release date: | 2021-01-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.472 Å) | Cite: | Structure and allosteric regulation of human NAD-dependent isocitrate dehydrogenase. Cell Discov, 6, 2020
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5DE1
| Crystal structure of human IDH1 in complex with GSK321A | Descriptor: | (7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Concha, N.O, Smallwood, A, Qi, H. | Deposit date: | 2015-08-25 | Release date: | 2015-10-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | New IDH1 mutant inhibitors for treatment of acute myeloid leukemia. Nat.Chem.Biol., 11, 2015
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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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4UMX
| IDH1 R132H in complex with cpd 1 | Descriptor: | 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol, GLYCEROL, ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, ... | Authors: | Mathieu, M, Marquette, J.P. | Deposit date: | 2014-05-22 | Release date: | 2014-11-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule. J.Biol.Chem., 290, 2015
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3MAR
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4UMY
| IDH1 R132H in complex with cpd 1 | Descriptor: | GLYCEROL, ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | McLean, L, Zhang, Y, Mathieu, M. | Deposit date: | 2014-05-22 | Release date: | 2014-11-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule. J.Biol.Chem., 290, 2015
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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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4L03
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7PJM
| Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and Ca2+/2-Oxoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Reinbold, R, Rabe, P, Abboud, M.I, Schofield, C.J. | Deposit date: | 2021-08-24 | Release date: | 2022-07-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Resistance to the isocitrate dehydrogenase 1 mutant inhibitor ivosidenib can be overcome by alternative dimer-interface binding inhibitors. Nat Commun, 13, 2022
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5M2E
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7PJN
| Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and inhibitor DS-1001B | Descriptor: | (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid, CITRIC ACID, GLYCEROL, ... | Authors: | Reinbold, R, Rabe, P, Abboud, M.I, Schofield, C.J, Clifton, I.J. | Deposit date: | 2021-08-24 | Release date: | 2022-07-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Resistance to the isocitrate dehydrogenase 1 mutant inhibitor ivosidenib can be overcome by alternative dimer-interface binding inhibitors. Nat Commun, 13, 2022
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6PAY
| Structure of HsICDH1:Mg(II):ICT:NADPH(50%) complex reveals structural basis for observation of half-sites reactivity | Descriptor: | FORMIC ACID, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Silvaggi, N.R, Melkonian, T.R, Roman, J.V, Moran, G.R. | Deposit date: | 2019-06-12 | Release date: | 2019-09-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Transient-State Analysis of Human Isocitrate Dehydrogenase I: Accounting for the Interconversion of Active and Non-Active Conformational States. Biochemistry, 58, 2019
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3MAS
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6Q6F
| Crystal structure of IDH1 R132H in complex with HMS101 | Descriptor: | (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine, Isocitrate dehydrogenase [NADP] cytoplasmic | Authors: | Chaturvedi, A, Goparaju, R, Gupta, C, Kluenemann, T, Araujo Cruz, M.M, Kloos, A, Goerlich, K, Schottmann, R, Struys, E.A, Ganser, A, Preller, M, Heuser, M. | Deposit date: | 2018-12-10 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | In vivo efficacy of mutant IDH1 inhibitor HMS-101 and structural resolution of distinct binding site. Leukemia, 34, 2020
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4BNP
| 3D structure of E. coli Isocitrate Dehydrogenase K100M mutant in complex with isocitrate and magnesium(II) | Descriptor: | ISOCITRATE DEHYDROGENASE [NADP], ISOCITRIC ACID, MAGNESIUM ION, ... | Authors: | Miller, S.P, Goncalves, S, Matias, P.M, Dean, A.M. | Deposit date: | 2013-05-16 | Release date: | 2014-05-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evolution of a Transition State: Role of Lys100 in the Active Site of Isocitrate Dehydrogenase. Chembiochem, 15, 2014
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4F7I
| Structure of Isopropylmalate dehydrogenase from Thermus thermophilus in complex with IPM, Mn and NADH | Descriptor: | 3-ISOPROPYLMALIC ACID, 3-isopropylmalate dehydrogenase, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ... | Authors: | Pallo, A, Graczer, E, Zavodszky, P, Weiss, M.S, Vas, M. | Deposit date: | 2012-05-16 | Release date: | 2012-06-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and energetic basis of isopropylmalate dehydrogenase enzyme catalysis. Febs J., 281, 2014
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3INM
| Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase R132H mutant in complex with NADPH, ALPHA-KETOGLUTARATE and CALCIUM(2+) | Descriptor: | 2-OXOGLUTARIC ACID, CALCIUM ION, GLYCEROL, ... | Authors: | Fontano, E, Brown, R.S, Suto, R.K, Bhyravbhatla, B. | Deposit date: | 2009-08-12 | Release date: | 2009-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Cancer-associated IDH1 mutations produce 2-hydroxyglutarate. Nature, 462, 2009
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6VG0
| CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-07 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
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6L59
| Crystal structure of the alpha gamma heterodimer of human IDH3 in complex with CIT, Mg and ATP binding at allosteric site and Mg, ATP binding at active site. | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CITRIC ACID, Isocitrate dehydrogenase [NAD] subunit alpha, ... | Authors: | Sun, P, Ding, J. | Deposit date: | 2019-10-22 | Release date: | 2020-04-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.254 Å) | Cite: | Molecular mechanism of the dual regulatory roles of ATP on the alpha gamma heterodimer of human NAD-dependent isocitrate dehydrogenase. Sci Rep, 10, 2020
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