Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T09770 | Target Info | |||
| Target Name | Gastric alcohol dehydrogenase (ADH7) | ||||
| Synonyms | Alcohol dehydrogenase class IV mu/sigma chain; Alcohol dehydrogenase class 4 mu/sigma chain; ADH7 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | ADH7 | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||
| Canonical SMILES | C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N | ||||
| InChI | 1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | BAWFJGJZGIEFAR-NNYOXOHSSA-N | ||||
| PubChem Compound ID | 5892 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1D1T MUTANT OF HUMAN SIGMA ALCOHOL DEHYDROGENASE WITH LEUCINE AT POSITION 141 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
GTAGKVIKCK
10 AAVLWEQKQP20 FSIEEIEVAP30 PKTKEVRIKI40 LATGICRTDD50 HVIKGTMVSK 60 FPVIVGHEAT70 GIVESIGEGV80 TTVKPGDKVI90 PLFLPQCREC100 NACRNPDGNL 110 CIRSDITGRG121 VLADGTTRFT131 CKGKPVHHFL141 NTSTFTEYTV151 VDESSVAKID 161 DAAPPEKVCL171 IGCGFSTGYG181 AAVKTGKVKP191 GSTCVVFGLG201 GVGLSVIMGC 211 KSAGASRIIG221 IDLNKDKFEK231 AMAVGATECI241 SPKDSTKPIS251 EVLSEMTGNN 261 VGYTFEVIGH271 LETMIDALAS281 CHMNYGTSVV291 VGVPPSAKML301 TYDPMLLFTG 311 RTWKGCVFGG321 LKSRDDVPKL331 VTEFLAKKFD341 LDQLITHVLP351 FKKISEGFEL 361 LNSGQSIRTV371 LTF
|
|||||
|
|
CYS46
3.937
ARG47
2.989
THR48
2.700
HIS51
2.774
PHE93
4.432
CYS174
3.412
GLY175
4.763
THR178
3.031
GLY199
3.765
LEU200
3.736
GLY201
3.244
GLY202
3.042
VAL203
2.792
GLY204
4.330
ILE222
4.095
ASP223
2.421
LEU224
3.508
|
|||||
| PDB ID: 1D1S WILD-TYPE HUMAN SIGMA (CLASS IV) ALCOHOL DEHYDROGENASE | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
GTAGKVIKCK
10 AAVLWEQKQP20 FSIEEIEVAP30 PKTKEVRIKI40 LATGICRTDD50 HVIKGTMVSK 60 FPVIVGHEAT70 GIVESIGEGV80 TTVKPGDKVI90 PLFLPQCREC100 NACRNPDGNL 110 CIRSDITGRG121 VLADGTTRFT131 CKGKPVHHFM141 NTSTFTEYTV151 VDESSVAKID 161 DAAPPEKVCL171 IGCGFSTGYG181 AAVKTGKVKP191 GSTCVVFGLG201 GVGLSVIMGC 211 KSAGASRIIG221 IDLNKDKFEK231 AMAVGATECI241 SPKDSTKPIS251 EVLSEMTGNN 261 VGYTFEVIGH271 LETMIDALAS281 CHMNYGTSVV291 VGVPPSAKML301 TYDPMLLFTG 311 RTWKGCVFGG321 LKSRDDVPKL331 VTEFLAKKFD341 LDQLITHVLP351 FKKISEGFEL 361 LNSGQSIRTV371 LTF
|
|||||
|
|
CYS46
4.097
ARG47
2.803
THR48
2.718
HIS51
3.095
PHE93
4.557
CYS174
3.476
GLY175
4.733
THR178
3.254
GLY199
3.976
LEU200
3.803
GLY201
3.392
GLY202
3.182
VAL203
2.729
GLY204
4.165
ILE222
4.424
ASP223
2.527
LEU224
3.395
ASN225
4.100
|
|||||
| PDB ID: 1AGN X-RAY STRUCTURE OF HUMAN SIGMA ALCOHOL DEHYDROGENASE | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [2] |
| PDB Sequence |
GTAGKVIKCK
10 AAVLWEQKQP20 FSIEEIEVAP30 PKTKEVRIKI40 LATGICRTDD50 HVIKGTMVSK 60 FPVIVGHEAT70 GIVESIGEGV80 TTVKPGDKVI90 PLFLPQCREC100 NACRNPDGNL 110 CIRSDITGRG121 VLADGTTRFT131 CKGKPVHHFM141 NTSTFTEYTV151 VDESSVAKID 161 DAAPPEKVCL171 IGCGFSTGYG181 AAVKTGKVKP191 GSTCVVFGLG201 GVGLSVIMGC 211 KSAGASRIIG221 IDLNKDKFEK231 AMAVGATECI241 SPKDSTKPIS251 EVLSEMTGNN 261 VGYTFEVIGH271 LETMIDALAS281 CHMNYGTSVV291 VGVPPSAKML301 TYDPMLLFTG 311 RTWKGCVFGG321 LKSRDDVPKL331 VTEFLAKKFD341 LDQLITHVLP351 FKKISEGFEL 361 LNSGQSIRTV371 LTF
|
|||||
|
|
CYS46
3.557
ARG47
2.961
THR48
3.129
HIS51
3.264
PHE93
4.598
CYS174
3.452
THR178
3.193
GLY199
3.978
LEU200
3.107
GLY201
3.221
GLY202
3.254
VAL203
2.994
GLY204
4.164
ILE222
4.865
ASP223
2.507
LEU224
3.665
ASN225
4.237
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Methionine-141 directly influences the binding of 4-methylpyrazole in human sigma sigma alcohol dehydrogenase. Protein Sci. 1999 Dec;8(12):2639-44. | ||||
| REF 2 | X-ray structure of human class IV sigmasigma alcohol dehydrogenase. Structural basis for substrate specificity. J Biol Chem. 1997 Jul 25;272(30):18558-63. | ||||
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