UniProt O75874
Isocitrate dehydrogenase [NADP] cytoplasmic (O75874)
Isocitrate dehydrogenase [NADP] cytoplasmic (UniProt O75874), EC 1.1.1.42: 71 experimental structures and 1 predicted model on GenesisL1, 35 ligands bound, 35 pockets. Binding sites, druggability and experiment against prediction…
- UniProt
- O75874
- Protein
- Isocitrate dehydrogenase [NADP] cytoplasmic
- EC
- 1.1.1.42
- Experimental structures
- 71
- Predicted models
- 1
- Ligands
- 35
- Pockets
- 35 · 4 records with a druggable one
Structures
72 records of O75874 in the MolNFT archive: 71 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1T09 | Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase in complex NADP | x-ray diffraction | A, B | — | — |
| 1T09 | Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase in complex NADP | x-ray diffraction | A, B | — | — |
| 1T0L | Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase in complex with… | x-ray diffraction | A, B, C, D | — | — |
| 1T0L | Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase in complex with… | x-ray diffraction | A, B, C, D | — | — |
| 3INM | Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase R132H mutant in… | x-ray diffraction | A, B, C | — | — |
| 3INM | Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase R132H mutant in… | x-ray diffraction | A, B, C | — | — |
| 3MAP | Crystal structure of homodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate… | x-ray diffraction | A, B | — | — |
| 3MAP | Crystal structure of homodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate… | x-ray diffraction | A, B | — | — |
| 3MAR | Crystal structure of homodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate… | x-ray diffraction | A, B | — | — |
| 3MAR | Crystal structure of homodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate… | x-ray diffraction | A, B | — | — |
| 3MAS | Crystal structure of heterodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate… | x-ray diffraction | A, B | — | — |
| 3MAS | Crystal structure of heterodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate… | x-ray diffraction | A, B | — | — |
| 4I3K | Crystal structure of a metabolic reductase with 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)… | x-ray diffraction | A, B | — | — |
| 4I3K | Crystal structure of a metabolic reductase with 1-hydroxy-6-(4… | x-ray diffraction | A, B | — | — |
| 4I3L | Crystal structure of a metabolic reductase with 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one | x-ray diffraction | A, B | — | — |
| 4I3L | Crystal structure of a metabolic reductase with 6-benzyl-1-hydroxy-4- methylpyridin-2(1H)-one | x-ray diffraction | A, B | — | — |
| 4KZO | Crystal Structure Analysis of human IDH1 mutants in complex with NADP+ and Ca2+/alpha-Ketoglutarate | x-ray diffraction | A, B, C | — | — |
| 4KZO | Crystal structure analysis of human IDH1 mutants in complex with NADP+ and CA2+/ALPHA-ketoglutarate | x-ray diffraction | A, B, C | — | — |
| 4L03 | Crystal Structure Analysis of human IDH1 mutants in complex with NADP+ and Ca2+/alpha-Ketoglutarate | x-ray diffraction | A, B, C | — | — |
| 4L03 | Crystal structure analysis of human IDH1 mutants in complex with NADP+ and CA2+/ALPHA-ketoglutarate | x-ray diffraction | A, B, C | — | — |
| 4L04 | Crystal Structure Analysis of human IDH1 mutants in complex with NADP+ and Ca2+/alpha-Ketoglutarate | x-ray diffraction | A, B, C, D, E, F | — | — |
| 4L04 | Crystal structure analysis of human IDH1 mutants in complex with NADP+ and CA2+/ALPHA-ketoglutarate | x-ray diffraction | A, B, C, D, E, F | — | — |
| 4L06 | Crystal Structure Analysis of human IDH1 mutants in complex with NADP+ and Ca2+/alpha-Ketoglutarate | x-ray diffraction | A, B, C, D, E, F | — | — |
| 4L06 | Crystal structure analysis of human IDH1 mutants in complex with NADP+ and CA2+/ALPHA-ketoglutarate | x-ray diffraction | A, B, C, D, E, F | — | — |
| 4UMX | IDH1 R132H in complex with cpd 1 | x-ray diffraction | A, B | — | — |
| 4UMX | IDH1 R132H in complex with cpd 1 | x-ray diffraction | A, B | — | — |
| 4UMY | IDH1 R132H in complex with cpd 1 | x-ray diffraction | A, B | — | — |
| 4UMY | IDH1 R132H in complex with cpd 1 | x-ray diffraction | A, B | — | — |
| 4XRX | Crystal structure of a metabolic reductase with (E)-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-yliden… | x-ray diffraction | A, B | — | — |
| 4XRX | Crystal structure of a metabolic reductase with (E)-5-((1-methyl-5… | x-ray diffraction | A, B | — | — |
| 4XS3 | Crystal structure of a metabolic reductase with (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin… | x-ray diffraction | A, B | — | — |
| 4XS3 | Crystal structure of a metabolic reductase with (E)-1-benzyl-5-((1… | x-ray diffraction | A, B | — | — |
| 5DE1 | Crystal structure of human IDH1 in complex with GSK321A | x-ray diffraction | A, B | — | — |
| 5K10 | Cryo-EM structure of isocitrate dehydrogenase (IDH1) | electron microscopy | A, B | NDP | — |
| 5K11 | Cryo-EM structure of isocitrate dehydrogenase (IDH1) in inhibitor- bound state | electron microscopy | A, B | NDP | — |
| 5L57 | Crystal structure of Iso-citrate Dehydrogenase R132H in complex with a novel inhibitor (compound… | x-ray diffraction | A | NDP, 6N3 | 7 (best 0.69) |
| 5L57 | Crystal structure of iso-citrate dehydrogenase R132H in complex with a novel inhibitor (compound… | x-ray diffraction | A | NDP, 6N3 | — |
| 5L58 | Crystal structure of Iso-citrate Dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor… | x-ray diffraction | A | NDP, 6MX | 4 (best 0.66) |
| 5L58 | Crystal structure of iso-citrate dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor… | x-ray diffraction | A | NDP, 6MX | — |
| 5LGE | Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to… | x-ray diffraction | A, B, C, D | NAP, 6VN | — |
| 5LGE | Crystal structure of human IDH1 mutant (R132H) in complex with NADP+ and an inhibitor related to… | x-ray diffraction | A, B, C, D | NAP, 6VN | — |
| 5SUN | IDH1 R132H in complex with IDH146 | x-ray diffraction | A, B | NDP, 70Q, SO4 | — |
| 5SVF | IDH1 R132H in complex with IDH125 | x-ray diffraction | A, C, B, D | NDP, 70P | — |
| 5TQH | IDH1 R132H mutant in complex with IDH889 | x-ray diffraction | A, B, C, D | 7J2, NDP | — |
| 5YFM | Human isocitrate dehydrogenase 1 bound with NADP | x-ray diffraction | A, B, C | NAP, MG | — |
| 5YFN | Human isocitrate dehydrogenase 1 bound with isocitrate | x-ray diffraction | A, B | MG, ICT, K | — |
| 6ADG | Crystal structures of IDH1 R132H in complex with ag-881 | x-ray diffraction | A, B, C | NDP, MG, 9UO | — |
| 6B0Z | IDH1 R132H mutant in complex with IDH305 | x-ray diffraction | A, C, B, D | NDP, C81 | — |
| 6B0Z | IDH1 R132H mutant in complex with IDH305 | x-ray diffraction | A, C, B, D | NDP, C81 | — |
| 6BKX | Novel modes of inhibition of wild-type IDH1: direct covalent modification of HIS315 with CMPD1 | x-ray diffraction | C, B, A | CA, ICT, DWP | — |
| 6BKY | Novel binding modes of inhibition of wild-type IDH1: allosteric inhibition with CMPD2 | x-ray diffraction | D, C, F, A, E, B | LMR, MG, K32 | — |
| 6BKZ | Novel modes of inhibition of wild-type IDH1: non-equivalent allosteric inhibition with CMPD3 | x-ray diffraction | A, B | NAP, DWM | — |
| 6BL0 | Novel modes of inhibition of wild-type IDH1:DIRECT covalent modification of HIS315 with CMPD11 | x-ray diffraction | A, B, C | MG, ICT, DWJ, NAP | — |
| 6BL1 | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13 | x-ray diffraction | B, C, A | ICT, DWG, CA | — |
| 6BL1 | Novel modes of inhibition of wild-type IDH1: direct covalent modification of HIS315 with CMPD13 | x-ray diffraction | B, C, A | ICT, DWG, CA | — |
| 6BL2 | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15 | x-ray diffraction | A, B, C | CA, ICT, DWS | — |
| 6BL2 | Novel modes of inhibition of wild-type IDH1: direct covalent modification of HIS315 with CMPD15 | x-ray diffraction | A, B, C | CA, ICT, DWS | — |
| 6IO0 | Human IDH1 R132C mutant complexed with compound A. | x-ray diffraction | A, B | AOU, NDP | — |
| 6IO0 | Human IDH1 R132C mutant complexed with compound a. | x-ray diffraction | A, B | AOU, NDP | — |
| 6O2Y | Crystal structure of IDH1 R132H mutant in complex with compound 24 | x-ray diffraction | A, B, C | LJY, NAP | — |
12 records more on the page itself.
Ligands
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · in 22 records
- ICT · Isocitric acid · in 8 records
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · in 8 records
- CA · Calcium ion · in 7 records
- MG · Magnesium ion · in 6 records
- CL · Chloride ion · in 3 records
- 6MX · 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid · in 2 records
- 6N3 · (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid · in 2 records
- 6VN · 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid · in 2 records
- 7SU · (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid · in 2 records
- 9UO · 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine · in 2 records
- AKG · 2-oxoglutaric acid · in 2 records
- AOU · (2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid · in 2 records
- C81 · (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 · in 2 records
- DWG · (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile · in 2 records
- DWS · 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid · in 2 records
- SO4 · Sulfate ion · in 2 records
- 33O · 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol · in 1 record
- 70P · (4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one · in 1 record
- 70Q · 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide · in 1 record
- 7J2 · (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 · in 1 record
- DWJ · (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 · in 1 record
- DWM · (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide · in 1 record
- DWP · (6as,7s,9r,10as)-7,10A-dimethyl-8-oxo-2-(phenylamino)-5,6,6A,7,8,9,10,10A-octahydrobenzo[h]quinazoline-9-carbonitrile · in 1 record
- EE1 · (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 · in 1 record
- HJQ · (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine · in 1 record
- K · Potassium ion · in 1 record
- K32 · 4,5,6,7-tetrabromo-1H,3H-benzimidazol-2-one · in 1 record
- LJV · 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl) methyl]amino}-2-methylpyridine-3-carbonitrile · in 1 record
- LJY · 4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl) methyl]amino}-2-methoxybenzonitrile · in 1 record
Experiment against prediction
- 8VHB chain B against the predicted model O75874: TM-score 0.99, RMSD 0.55 Å
- 8VHB chain D against the predicted model O75874: TM-score 0.99, RMSD 0.62 Å
- 8VHB chain A against the predicted model O75874: TM-score 0.99, RMSD 0.92 Å
- 8VHB chain C against the predicted model O75874: TM-score 0.96, RMSD 0.88 Å
- 6BL2 chain A against the predicted model O75874: TM-score 0.96, RMSD 1.29 Å
- 4L06 chain B against the predicted model O75874: TM-score 0.97, RMSD 1.44 Å
- 4L06 chain B against the predicted model O75874: TM-score 0.97, RMSD 1.44 Å
- 6BL1 chain B against the predicted model O75874: TM-score 0.96, RMSD 1.36 Å
- 4L06 chain C against the predicted model O75874: TM-score 0.96, RMSD 1.50 Å
- 4L06 chain C against the predicted model O75874: TM-score 0.96, RMSD 1.50 Å
Elsewhere
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