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 | 5-(4-Amino-2-Methylphenoxy)-2-Hexyl-4-Hydroxy-1-Methylpyridinium | Ligand Info | |||
| Canonical SMILES | CCCCCCC1=CC(=O)C(=CN1C)OC2=C(C=C(C=C2)N)C | ||||
| InChI | 1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3 | ||||
| InChIKey | YALGUPBMXZEXMF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 73437603 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4OXK Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [1] |
| PDB Sequence |
GLLDGKRILV
12 SGIITDSSIA22 FHIARVAQEQ32 GAQLVLTGFD42 RLRLIQRITD52 RLPAKAPLLE 62 LDVQNEEHLA72 SLAGRVTEAI82 GAGNKLDGVV92 HSIGFMPQTG102 MGINPFFDAP 112 YADVSKGIHI122 SAYSYASMAK132 ALLPIMNPGG142 SIVGMDFDPS152 RAMPAYNWMT 162 VAKSALESVN172 RFVAREAGKY182 GVRSNLVAAG192 PIRTLAMSAI202 VGGALGEEAG 212 AQIQLLEEGW222 DQRAPIGWNM232 KDATPVAKTV242 CALLSDWLPA252 TTGDIIYADG 262 GAHTQLL
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| PDB ID: 4OXN Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA | ||||||
| Method | X-ray diffraction | Resolution | 2.29 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 GPIRTLAMSA201 EEAGAQIQLL 218 EEGWDQRAPI228 GWNMKDATPV238 AKTVCALLSD248 WLPATTGDII258 YADGGAHTQL 268 L
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A structural and energetic model for the slow-onset inhibition of the Mycobacterium tuberculosis enoyl-ACP reductase InhA. ACS Chem Biol. 2014 Apr 18;9(4):986-93. | ||||
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