Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T88569 | Target Info | |||
| Target Name | Mutated oxalosuccinate decarboxylase (mIDH1) | ||||
| Synonyms | PICD (mutated); Oxalosuccinate decarboxylase (mutated); NADP(+)-specific ICDH (mutated); Isocitrate dehydrogenase [NADP] cytoplasmic (mutated); IDP (mutated); IDH (mutated); Cytosolic NADP-isocitrate dehydrogenase (mutated) | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | IDH1 | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Isocitric Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(C(=O)O)O)C(=O)O)C(=O)O | ||||
| InChI | 1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) | ||||
| InChIKey | ODBLHEXUDAPZAU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1198 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3MAP Crystal structure of homodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate dehydrogenase in complex with NADP and isocitrate | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
KKISGGSVVE
12 MQGDEMTRII22 WELIKEKLIF32 PYVELDLHSY42 DLGIENRDAT52 NDQVTKDAAE 62 AIKKHNVGVK72 CATITPDEKR82 VEEFKLKQMW92 KSPNGTIRNI102 LGGTVFREAI 112 ICKNIPRLVS122 GWVKPIIIGH132 HARATDFVVP147 GPGKVEITYT157 PSDGTQKVTY 167 LVHNFEEGGG177 VAMGMYNQDK187 SIEDFAHSSF197 QMALSKGWPL207 YLSTKNTILK 217 KYDGRFKDIF227 QEIYDKQYKS237 QFEAQKIWYE247 HRLIDDMVAQ257 AMKSEGGFIW 267 ACKNVAQGYG286 SLGMMTSVLV296 CPDGKTVEAE306 AAHGTVTRHY316 RMYQKGQETS 326 TNPIASIFAW336 TRGLAHRAKL346 DNNKELAFFA356 NALEEVSIET366 IEAGFMTKDL 376 AACIKGLPNV386 QRSDYLNTFE396 FMDKLGENLK406 IKLAQAK
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| PDB ID: 3MAS Crystal structure of heterodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate dehydrogenase in complex with NADP and isocitrate | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
> Chain A
KKISGGSVVE 12 MQGDEMTRII22 WELIKEKLIF32 PYVELDLHSY42 DLGIENRDAT52 NDQVTKDAAE 62 AIKKHNVGVK72 CATITPDEKR82 VEEFKLKQMW92 KSPNGTIRNI102 LGGTVFREAI 112 ICKNIPRLVS122 GWVKPIIIGH132 HARATDFVVP147 GPGKVEITYT157 PSDGTQKVTY 167 LVHNFEEGGG177 VAMGMYNQDK187 SIEDFAHSSF197 QMALSKGWPL207 YLSTKNTILK 217 KYDGRFKDIF227 QEIYDKQYKS237 QFEAQKIWYE247 HRLIDDMVAQ257 AMKSEGGFIW 267 ACKNGSLGMM291 TSVLVCPDGK301 TVEAEAAHGT311 VTRHYRMYQK321 GQETSTNPIA 331 SIFAWTRGLA341 HRAKLDNNKE351 LAFFANALEE361 VSIETIEAGF371 MTKDLAACIK 381 GLPNVQRSDY391 LNTFEFMDKL401 GENLKIKLAQ411 AKL> Chain B KKISGGSVVE 12 MQGDEMTRII22 WELIKEKLIF32 PYVELDLHSY42 DLGIENRDAT52 NDQVTKDAAE 62 AIKKHNVGVK72 CATITPDEKR82 VEEFKLKQMW92 KSPNGTIRNI102 LGGTVFREAI 112 ICKNIPRLVS122 GWVKPIIIGR132 HARATDFVVP147 GPGKVEITYT157 PSDGTQKVTY 167 LVHNFEEGGG177 VAMGMYNQDK187 SIEDFAHSSF197 QMALSKGWPL207 YLSTKNTILK 217 KYDGRFKDIF227 QEIYDKQYKS237 QFEAQKIWYE247 HRLIDDMVAQ257 AMKSEGGFIW 267 ACKNYGSLGM290 MTSVLVCPDG300 KTVEAEAAHG310 TVTRHYRMYQ320 KGQETSTNPI 330 ASIFAWTRGL340 AHRAKLDNNK350 ELAFFANALE360 EVSIETIEAG370 FMTKDLAACI 380 KGLPNVQRSD390 YLNTFEFMDK400 LGENLKIKLA410 QAK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular mechanisms of "off-on switch" of activities of human IDH1 by tumor-associated mutation R132H. Cell Res. 2010 Nov;20(11):1188-200. | ||||
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