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-Hexyl-2-(2-Methylphenoxy)phenol | Ligand Info | |||
| Canonical SMILES | CCCCCCC1=CC(=C(C=C1)OC2=CC=CC=C2C)O | ||||
| InChI | 1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3 | ||||
| InChIKey | KSWHNTPMGZKIOB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 16727110 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2X23 crystal structure of M. tuberculosis InhA inhibited by PT70 | ||||||
| Method | X-ray diffraction | Resolution | 1.81 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 IVGGALGEEA 211 GAQIQLLEEG221 WDQRAPIGWN231 MKDATPVAKT241 VCALLSDWLP251 ATTGDIIYAD 261 GGAHTQLL
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ILE95
4.923
GLY96
3.432
PHE97
3.642
MET98
3.712
MET103
3.877
PHE149
3.783
MET155
4.305
PRO156
4.279
ALA157
3.679
TYR158
2.445
MET161
3.746
LYS165
3.888
|
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| PDB ID: 2X22 crystal structure of M. tuberculosis InhA inhibited by PT70 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 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 IVGGALGEEA 211 GAQIQLLEEG221 WDQRAPIGWN231 MKDATPVAKT241 VCALLSDWLP251 ATTGDIIYAD 261 GGAHTQLL
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| PDB ID: 5COQ The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [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 IAGGEAGAQI 215 QLLEEGWDQR225 APIGWNMKDA235 TPVAKTVCAL245 LSDWLPATTG255 DIIYADGGAH 265 TQLL
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| PDB ID: 5CP8 The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| 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 AQAQLLEEGW222 DQRAPIGWNM232 KDATPVAKTV242 CALLSDWLPA252 TTGDIIYADG 262 GAHTQLL
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A slow, tight binding inhibitor of InhA, the enoyl-acyl carrier protein reductase from Mycobacterium tuberculosis. J Biol Chem. 2010 May 7;285(19):14330-7. | ||||
| REF 2 | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry. 2015 Aug 4;54(30):4683-91. | ||||
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