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 | Guanidine | Ligand Info | |||
| Canonical SMILES | C(=N)(N)N | ||||
| InChI | 1S/CH5N3/c2-1(3)4/h(H5,2,3,4) | ||||
| InChIKey | ZRALSGWEFCBTJO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3520 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5L13 Structure of ALDH2 in complex with 2P3 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 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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|
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| PDB ID: 1O04 Cys302Ser mutant of human mitochondrial aldehyde dehydrogenase complexed with NAD+ and Mg2+ | ||||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [2] |
| 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 NQGQCSCAGS306 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: 3N80 Human mitochondrial aldehyde dehydrogenase, apo form | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| 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 NQGQCCAGSR307 TFVQEDIYDE 317 FVERSVARAK327 SRVVGNPFDS337 KTEQGPQVDE347 TQFKKILGYI357 NTGKQEGAKL 367 LCGGGIAADR377 GYFIQPTVFG387 DVQDGMTIAK397 EEIFGPVMQI407 LKFKTIEEVV 417 GRANNSTYGL427 AAAVFTKDLD437 KANYLSQALQ447 AGTVWVNCYD457 VFGAQSPFGG 467 YKMSGSGREL477 GEYGLQAYTE487 VKTVTVKVPQ497 KNS
|
|||||
|
|
||||||
| PDB ID: 3INJ Human Mitochondrial Aldehyde Dehydrogenase complexed with agonist Alda-1 | ||||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [4] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:77 or .A:157 or .A:158 or .A:159 or .A:160 or .A:487; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 3N81 T244A mutant of Human mitochondrial aldehyde dehydrogenase, apo form | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [5] |
| 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 DVDKVAFAGS246 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:146 or .A:147 or .A:148 or .A:150 or .A:157 or .A:158 or .A:159 or .A:160 or .A:487; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 1O02 Human mitochondrial aldehyde dehydrogenase complexed with NADH in the presence of Mg2+ | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:146 or .A:147 or .A:148 or .A:150 or .A:157 or .A:158 or .A:159 or .A:160 or .A:487; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 3N83 T244A mutant of human mitochondrial aldehyde dehydrogenase, NAD complex | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [6] |
| 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 DVDKVAFAGS246 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:157 or .A:158 or .A:159 or .A:160 or .A:487; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 2ONP Arg475Gln Mutant of Human Mitochondrial Aldehyde Dehydrogenase, complexed with NAD+ | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [7] |
| 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 GYKMSGSGQE476 LGEYGLQAYT486 EVKTVTVKVP496 QKNS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:146 or .A:147 or .A:148 or .A:150 or .A:157 or .A:158 or .A:159 or .A:160 or .A:350 or .A:373 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:467 or .A:468 or .A:469 or .A:472 or .A:473 or .A:487; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE70
3.814
ILE146
3.864
ASP147
2.747
GLY148
3.945
PHE150
3.549
GLU157
3.271
PRO158
2.832
VAL159
3.120
GLY160
4.295
PHE350
3.921
ILE373
3.612
|
|||||
| PDB ID: 1ZUM Human Mitochondrial Aldehyde Dehydrogenase Asian Variant, ALDH2*2, Apo Form | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [8] |
| 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 RVTLELGGKS 273 PNIIMSDADM283 DWAVEQAHFA293 LFFNQGQCCC303 AGSRTFVQED313 IYDEFVERSV 323 ARAKSRVVGN333 PFDSKTEQGP343 QVDETQFKKI353 LGYINTGKQE363 GAKLLCGGGI 373 AADRGYFIQP383 TVFGDVQDGM393 TIAKEEIFGP403 VMQILKFKTI413 EEVVGRANNS 423 GLAAAVFTKD435 LDKANYLSQA445 LQAGTVWVNC455 YDVFGAQEYG481 LQAYTKVKTV 491 TVKVPQKNS
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:146 or .A:147 or .A:148 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 3SZ9 Crystal structure of human ALDH2 modified with the beta-elimination product of Aldi-3; 1-(4-ethylbenzene)prop-2-en-1-one | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [9] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:146 or .A:147 or .A:148 or .A:150 or .A:157 or .A:158 or .A:159 or .A:160 or .A:487; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 1O01 Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(H) and Mg2+ | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [2] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:157 or .A:158 or .A:159 or .A:160 or .A:239 or .A:487; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 3N82 T244A mutant of Human mitochondrial aldehyde dehydrogenase, NADH complex | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [10] |
| 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 DVDKVAFAGS246 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:157 or .A:158 or .A:159 or .A:160 or .A:487; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 2ONM Human Mitochondrial Aldehyde Dehydrogenase Asian Variant, ALDH2*2, complexed with NAD+ | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [7] |
| 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 KVKTVTVKVP496 QKNS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:146 or .A:147 or .A:148 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4KWG Crystal Structure Analysis of ALDH2+ALDiB13 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAI or .GAI2 or .GAI3 or :3GAI;style chemicals stick;color identity;select .A:70 or .A:77 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4KWF Crystal Structure Analysis of ALDH2+ALDiB33 | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [11] |
| 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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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives. J Med Chem. 2017 Mar 23;60(6):2439-2455. | ||||
| REF 2 | Coenzyme isomerization is integral to catalysis in aldehyde dehydrogenase. Biochemistry. 2003 Jun 17;42(23):7100-9. | ||||
| REF 3 | Conformational Selection During Catalysis: The role of Threonine 244 in ALDH2 | ||||
| REF 4 | 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. | ||||
| REF 5 | Conformational Selection During Catalysis: The role of Threonine 244 in ALDH2 | ||||
| REF 6 | Conformational Selection During Catalysis: The role of Threonine 244 in ALDH2 | ||||
| REF 7 | Structural and functional consequences of coenzyme binding to the inactive asian variant of mitochondrial aldehyde dehydrogenase: roles of residues 475 and 487. J Biol Chem. 2007 Apr 27;282(17):12940-50. | ||||
| REF 8 | Disruption of the coenzyme binding site and dimer interface revealed in the crystal structure of mitochondrial aldehyde dehydrogenase "Asian" variant. J Biol Chem. 2005 Aug 26;280(34):30550-6. | ||||
| REF 9 | Discovery of a novel class of covalent inhibitor for aldehyde dehydrogenases. J Biol Chem. 2011 Dec 16;286(50):43486-94. | ||||
| REF 10 | Conformational Selection During Catalysis: The role of Threonine 244 in ALDH2 | ||||
| REF 11 | Development of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones. J Med Chem. 2014 Feb 13;57(3):714-22. | ||||
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