Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T44282 | Target Info | |||
| Target Name | Mitochondrial aldehyde dehydrogenase (ALDH2) | ||||
| Synonyms | Aldehyde dehydrogenase, mitochondrial; ALDM; ALDHI; ALDH-E2; ALDH class 2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ALDH2 | ||||
| Biochemical Class | Aldehyde/oxo donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide | Ligand Info | |||
| Canonical SMILES | C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(C=CC=C3Cl)Cl | ||||
| InChI | 1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19) | ||||
| InChIKey | NMKJFZCBCIUYHI-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 831629 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3INJ Human Mitochondrial Aldehyde Dehydrogenase complexed with agonist Alda-1 | ||||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [1] |
| PDB Sequence |
AVPAPNQQPE
16 VFCNQIFINN26 EWHDAVSRKT36 FPTVNPSTGE46 VICQVAEGDK56 EDVDKAVKAA 66 RAAFQLGSPW76 RRMDASHRGR86 LLNRLADLIE96 RDRTYLAALE106 TLDNGKPYVI 116 SYLVDLDMVL126 KCLRYYAGWA136 DKYHGKTIPI146 DGDFFSYTRH156 EPVGVCGQII 166 PWNFPLLMQA176 WKLGPALATG186 NVVVMKVAEQ196 TPLTALYVAN206 LIKEAGFPPG 216 VVNIVPGFGP226 TAGAAIASHE236 DVDKVAFTGS246 TEIGRVIQVA256 AGSSNLKRVT 266 LELGGKSPNI276 IMSDADMDWA286 VEQAHFALFF296 NQGQCCCAGS306 RTFVQEDIYD 316 EFVERSVARA326 KSRVVGNPFD336 SKTEQGPQVD346 ETQFKKILGY356 INTGKQEGAK 366 LLCGGGIAAD376 RGYFIQPTVF386 GDVQDGMTIA396 KEEIFGPVMQ406 ILKFKTIEEV 416 VGRANNSTYG426 LAAAVFTKDL436 DKANYLSQAL446 QAGTVWVNCY456 DVFGAQSPFG 466 GYKMSGSGRE476 LGEYGLQAYT486 EVKTVTVKVP496 QKNS
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| PDB ID: 3INL Human Mitochondrial Aldehyde Dehydrogenase Asian Variant, ALDH2*2, complexed with agonist Alda-1 | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [1] |
| PDB Sequence |
QAVPAPNQQP
15 EVFCNQIFIN25 NEWHDAVSRK35 TFPTVNPSTG45 EVICQVAEGD55 KEDVDKAVKA 65 ARAAFQLGSP75 WRRMDASHRG85 RLLNRLADLI95 ERDRTYLAAL105 ETLDNGKPYV 115 ISYLVDLDMV125 LKCLRYYAGW135 ADKYHGKTIP145 IDGDFFSYTR155 HEPVGVCGQI 165 IPWNFPLLMQ175 AWKLGPALAT185 GNVVVMKVAE195 QTPLTALYVA205 NLIKEAGFPP 215 GVVNIVPGFG225 PTAGAAIASH235 EDVDKVAFTG245 STEIGRVIQV255 AAGSSNLKRV 265 TLELGGKSPN275 IIMSDADMDW285 AVEQAHFALF295 FNQGQCSCAG305 SRTFVQEDIY 315 DEFVERSVAR325 AKSRVVGNPF335 DSKTEQGPQV345 DETQFKKILG355 YINTGKQEGA 365 KLLCGGGIAA375 DRGYFIQPTV385 FGDVQDGMTI395 AKEEIFGPVM405 QILKFKTIEE 415 VVGRANNSTY425 GLAAAVFTKD435 LDKANYLSQA445 LQAGTVWVNC455 YDVFGAQSPF 465 GGYKMSGSGR475 ELGEYGLQAY485 TKVKTVTVKV495 PQKNS
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Alda-1 is an agonist and chemical chaperone for the common human aldehyde dehydrogenase 2 variant. Nat Struct Mol Biol. 2010 Feb;17(2):159-64. | ||||
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