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 | Urea | Ligand Info | |||
| Canonical SMILES | C(=O)(N)N | ||||
| InChI | 1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) | ||||
| InChIKey | XSQUKJJJFZCRTK-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1176 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4FR8 Crystal structure of human aldehyde dehydrogenase-2 in complex with nitroglycerin | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
VPAPNQQPEV
17 FCNQIFINNE27 WHDAVSRKTF37 PTVNPSTGEV47 ICQVAEGDKE57 DVDKAVKAAR 67 AAFQLGSPWR77 RMDASHRGRL87 LNRLADLIER97 DRTYLAALET107 LDNGKPYVIS 117 YLVDLDMVLK127 CLRYYAGWAD137 KYHGKTIPID147 GDFFSYTRHE157 PVGVCGQIIP 167 WNFPLLMQAW177 KLGPALATGN187 VVVMKVAEQT197 PLTALYVANL207 IKEAGFPPGV 217 VNIVPGFGPT227 AGAAIASHED237 VDKVAFTGST247 EIGRVIQVAA257 GSSNLKRVTL 267 QLGGKSPNII277 MSDADMDWAV287 EQAHFALFFN297 QGQSCSAGSR307 TFVQEDIYDE 317 FVERSVARAK327 SRVVGNPFDS337 KTEQGPQVDE347 TQFKKILGYI357 NTGKQEGAKL 367 LCGGGIAADR377 GYFIQPTVFG387 DVQDGMTIAK397 EEIFGPVMQI407 LKFKTIEEVV 417 GRANNSTYGL427 AAAVFTKDLD437 KANYLSQALQ447 AGTVWVNCYD457 VFGAQSPFGG 467 YKMSGSGREL477 GEYGLQAYTE487 VKTVTVKVPQ497 KNS
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| PDB ID: 4FQF Crystal structure of a thionitrate intermediate of human aldehyde dehydrogenase-2 | ||||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [1] |
| PDB Sequence |
QQPEVFCNQI
22 FINNEWHDAV32 SRKTFPTVNP42 STGEVICQVA52 EGDKEDVDKA62 VKAARAAFQL 72 GSPWRRMDAS82 HRGRLLNRLA92 DLIERDRTYL102 AALETLDNGK112 PYVISYLVDL 122 DMVLKCLRYY132 AGWADKYHGK142 TIPIDGDFFS152 YTRHEPVGVC162 GQIIPWNFPL 172 LMQAWKLGPA182 LATGNVVVMK192 VAEQTPLTAL202 YVANLIKEAG212 FPPGVVNIVP 222 GFGPTAGAAI232 ASHEDVDKVA242 FTGSTEIGRV252 IQVAAGSSNL262 KRVTLELGGK 272 SPNIIMSDAD282 MDWAVEQAHF292 ALFFNQGQCC302 CAGSRTFVQE312 DIYDEFVERS 322 VARAKSRVVG332 NPFDSKTEQG342 PQVDETQFKK352 ILGYINTGKQ362 EGAKLLCGGG 372 IAADRGYFIQ382 PTVFGDVQDG392 MTIAKEEIFG402 PVMQILKFKT412 IEEVVGRANN 422 STYGLAAAVF432 TKDLDKANYL442 SQALQAGTVW452 VNCYDVFGAQ462 SPFGGYKMSG 472 SGRELGEYGL482 QAYTEVKTVT492 VKVPQKNS
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Vascular bioactivation of nitroglycerin by aldehyde dehydrogenase-2: reaction intermediates revealed by crystallography and mass spectrometry. J Biol Chem. 2012 Nov 2;287(45):38124-34. | ||||
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