Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: NADH | Ligand Info | |||||
| Structure Description | Human mitochondrial aldehyde dehydrogenase complexed with NADH in the presence of Mg2+ | PDB:1O02 | ||||
| Method | X-ray diffraction | Resolution | 1.90 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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ILE165
3.464
ILE166
2.851
PRO167
3.353
TRP168
2.881
ASN169
3.091
LYS192
2.776
VAL193
4.230
ALA194
3.712
GLU195
2.815
GLN196
3.904
GLY223
4.560
PHE224
4.030
GLY225
3.278
PRO226
3.743
GLY229
3.225
ALA230
3.323
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Nitroglycerin | Ligand Info | |||||
| Structure Description | Crystal structure of human aldehyde dehydrogenase-2 in complex with nitroglycerin | PDB:4FR8 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| 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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| Ligand Name: Urea | Ligand Info | |||||
| Structure Description | Crystal structure of human aldehyde dehydrogenase-2 in complex with nitroglycerin | PDB:4FR8 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .URE or .URE2 or .URE3 or :3URE;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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | Cys302Ser mutant of human mitochondrial aldehyde dehydrogenase complexed with NAD+ and Mg2+ | PDB:1O04 | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [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 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:174 or .A:177 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:223 or .A:224 or .A:225 or .A:226 or .A:229 or .A:230 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:249 or .A:252 or .A:253 or .A:268 or .A:269 or .A:270 or .A:271 or .A:301 or .A:302 or .A:399 or .A:401 or .A:427 or .A:465 or .A:471; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.206
ILE166
2.832
PRO167
3.345
TRP168
2.853
ASN169
3.235
MET174
3.886
TRP177
3.883
LYS192
2.732
VAL193
4.018
ALA194
3.731
GLU195
2.667
GLN196
4.846
GLY223
4.643
PHE224
4.026
GLY225
3.342
PRO226
3.796
GLY229
3.231
ALA230
3.286
PHE243
3.133
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Human mitochondrial aldehyde dehydrogenase, apo form | PDB:3N80 | ||||
| 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
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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 .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:169 or .A:170 or .A:269 or .A:270 or .A:271 or .A:273 or .A:300 or .A:301 or .A:303 or .A:304 or .A:399 or .A:401 or .A:427 or .A:465; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | T244A mutant of human mitochondrial aldehyde dehydrogenase, NAD complex | PDB:3N83 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [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 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
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:223 or .A:224 or .A:225 or .A:226 or .A:229 or .A:230 or .A:243 or .A:244 or .A:245 or .A:246 or .A:249 or .A:252 or .A:253 or .A:349 or .A:352; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.375
ILE166
2.635
PRO167
4.214
TRP168
3.434
LYS192
2.735
VAL193
4.092
ALA194
3.570
GLU195
2.701
GLN196
4.247
GLY223
4.463
PHE224
4.177
GLY225
3.284
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-benzyl-1H-indole-2,3-dione | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of ALDH2+ALDiB33 | PDB:4KWF | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [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 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 .3AK or .3AK2 or .3AK3 or :33AK;style chemicals stick;color identity;select .A:124 or .A:169 or .A:170 or .A:173 or .A:174 or .A:177 or .A:244 or .A:268 or .A:296 or .A:301 or .A:302 or .A:303 or .A:304 or .A:427 or .A:457 or .A:459 or .A:465 or .A:476; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Daidzin | Ligand Info | |||||
| Structure Description | The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase | PDB:2VLE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [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 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 .DZN or .DZN2 or .DZN3 or :3DZN;style chemicals stick;color identity;select .A:120 or .A:124 or .A:169 or .A:170 or .A:173 or .A:174 or .A:177 or .A:244 or .A:268 or .A:269 or .A:292 or .A:296 or .A:301 or .A:302 or .A:303 or .A:457 or .A:458 or .A:459 or .A:465; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,3,5-Trimethyl-6-Propyl-7h-Furo[3,2-G][1]benzopyran-7-One | Ligand Info | |||||
| Structure Description | Structure of ALDH2 in complex with 2P3 | PDB:5L13 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [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 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 .6ZE or .6ZE2 or .6ZE3 or :36ZE;style chemicals stick;color identity;select .A:120 or .A:124 or .A:169 or .A:170 or .A:173 or .A:174 or .A:177 or .A:244 or .A:268 or .A:292 or .A:296 or .A:301 or .A:302 or .A:303 or .A:457 or .A:459 or .A:465 or .A:476; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Guanidine | Ligand Info | |||||
| Structure Description | Cys302Ser mutant of human mitochondrial aldehyde dehydrogenase complexed with NAD+ and Mg2+ | PDB:1O04 | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [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 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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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: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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide | Ligand Info | |||||
| Structure Description | Human Mitochondrial Aldehyde Dehydrogenase complexed with agonist Alda-1 | PDB:3INJ | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [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 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 .BXB or .BXB2 or .BXB3 or :3BXB;style chemicals stick;color identity;select .A:120 or .A:124 or .A:170 or .A:173 or .A:174 or .A:177 or .A:292 or .A:296 or .A:301 or .A:303 or .A:456 or .A:457 or .A:458 or .A:459; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-(4-Ethylphenyl)propan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of human ALDH2 modified with the beta-elimination product of Aldi-3; 1-(4-ethylbenzene)prop-2-en-1-one | PDB:3SZ9 | ||||
| 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 .I3E or .I3E2 or .I3E3 or :3I3E;style chemicals stick;color identity;select .A:120 or .A:124 or .A:169 or .A:170 or .A:173 or .A:174 or .A:177 or .A:292 or .A:296 or .A:300 or .A:301 or .A:302 or .A:303 or .A:457 or .A:459 or .A:465; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Nitrogen Dioxide | Ligand Info | |||||
| Structure Description | Crystal structure of a thionitrate intermediate of human aldehyde dehydrogenase-2 | PDB:4FQF | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [2] |
| 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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| Ligand Name: 7-Bromo-5-methylindoline-2,3-dione | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of ALDH2+ALDiB13 | PDB:4KWG | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [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 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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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2AK or .2AK2 or .2AK3 or :32AK;style chemicals stick;color identity;select .A:124 or .A:169 or .A:170 or .A:173 or .A:174 or .A:177 or .A:244 or .A:296 or .A:301 or .A:302 or .A:303 or .A:304 or .A:457 or .A:459 or .A:465; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Coenzyme isomerization is integral to catalysis in aldehyde dehydrogenase. Biochemistry. 2003 Jun 17;42(23):7100-9. | ||||
| REF 2 | 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. | ||||
| REF 3 | Conformational Selection During Catalysis: The role of Threonine 244 in ALDH2 | ||||
| REF 4 | Conformational Selection During Catalysis: The role of Threonine 244 in ALDH2 | ||||
| REF 5 | Development of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones. J Med Chem. 2014 Feb 13;57(3):714-22. | ||||
| REF 6 | Structure of daidzin, a naturally occurring anti-alcohol-addiction agent, in complex with human mitochondrial aldehyde dehydrogenase. J Med Chem. 2008 Aug 14;51(15):4482-7. | ||||
| REF 7 | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives. J Med Chem. 2017 Mar 23;60(6):2439-2455. | ||||
| REF 8 | 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 9 | Discovery of a novel class of covalent inhibitor for aldehyde dehydrogenases. J Biol Chem. 2011 Dec 16;286(50):43486-94. | ||||
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