Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T79068 | Target Info | |||
| Target Name | Bacterial Fatty acid synthetase I (Bact inhA) | ||||
| Synonyms | Enoyl-[acyl-carrier-protein] reductase [NADH]; Bacterial InhA | ||||
| Target Type | Successful Target | ||||
| Gene Name | Bact inhA | ||||
| Biochemical Class | CH-CH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Triclosan | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl | ||||
| InChI | 1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | ||||
| InChIKey | XEFQLINVKFYRCS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5564 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2B35 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMGINPFFDA 111 PYADVSKGIH121 ISAYSYASMA131 KALLPIMNPG141 GSIVGMDFDP151 SRAMPAYNWM 161 TVAKSALESV171 NRFVAREAGK181 YGVRSNLVAA191 GPIRTGAQIQ216 LLEEGWDQRA 226 PIGWNMKDAT236 PVAKTVCALL246 SDWLPATTGD256 IIYADGGAHT266 QLL |
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| PDB ID: 1P45 Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMGINPFFDA 111 PYADVSKGIH121 ISAYSYASMA131 KALLPIMNPG141 GSIVGMDFDP151 SRAMPAYNWM 161 TVAKSALESV171 NRFVAREAGK181 YGVRSNLVAA191 GPIRTLAMSA201 IVGGALGEEA 211 GAQIQLLEEG221 WDQRAPIGWN231 MKDATPVAKT241 VCALLSDWLP251 ATTGDIIYAD 261 GGAHTQLL
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GLY96
3.390
PHE97
4.046
MET98
3.339
GLN100
3.638
MET103
3.548
GLY104
3.353
PHE149
3.406
MET155
4.506
PRO156
4.983
ALA157
3.968
TYR158
2.304
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan | ||||
| REF 2 | Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data. J Biol Chem. 2003 Jun 6;278(23):20851-9. | ||||
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