Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: NADH | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis InhA-S94A mutant in complex with NADH | PDB:4DTI | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
GLLDGKRILV
12 SGIITDSSIA22 FHIARVAQEQ32 GAQLVLTGFD42 RLRLIQRITD52 RLPAKAPLLE 62 LDVQNEEHLA72 SLAGRVTEAI82 GAGNKLDGVV92 HAIGFMPQTG102 MGINPFFDAP 112 YADVSKGIHI122 SAYSYASMAK132 ALLPIMNPGG142 SIVGMDFDPS152 RAMPAYNWMT 162 VAKSALESVN172 RFVAREAGKY182 GVRSNLVAAG192 PIRTLAMSAI202 VGGALGEEAG 212 AQIQLLEEGW222 DQRAPIGWNM232 KDATPVAKTV242 CALLSDWLPA252 TTGDIIYADG 262 GAHTQLL
|
|||||
|
|
GLY14
2.767
ILE15
3.548
ILE16
3.329
THR17
4.941
SER19
4.982
SER20
2.632
ILE21
2.948
ALA22
4.500
PHE41
3.380
LEU63
3.154
ASP64
3.046
VAL65
3.073
GLN66
4.318
ALA94
3.373
ILE95
3.182
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Triclosan | Ligand Info | |||||
| Structure Description | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan | PDB:2B35 | ||||
| Method | X-ray diffraction | Resolution | 2.30 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 GPIRTGAQIQ216 LLEEGWDQRA 226 PIGWNMKDAT236 PVAKTVCALL246 SDWLPATTGD256 IIYADGGAHT266 QLL |
|||||
|
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with the active metabolite of isoniazid | PDB:4TRO | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [3] |
| 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
|
|||||
|
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:14 or .A:15 or .A:16 or .A:17 or .A:19 or .A:20 or .A:21 or .A:22 or .A:41 or .A:63 or .A:64 or .A:65 or .A:66 or .A:94 or .A:95 or .A:96 or .A:97 or .A:122 or .A:147 or .A:148 or .A:149 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.714
ILE15
3.419
ILE16
3.322
THR17
4.979
SER19
4.815
SER20
2.534
ILE21
2.844
ALA22
4.422
PHE41
3.437
LEU63
3.165
ASP64
2.857
VAL65
2.999
GLN66
4.229
SER94
3.208
ILE95
3.134
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (4-benzylpiperidin-1-yl)(p-tolyl)methanone | Ligand Info | |||||
| Structure Description | Enoyl acyl carrier protein reductase InhA in complex with N-(4-methylbenzoyl)-4-benzylpiperidine | PDB:2NSD | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4PI or .4PI2 or .4PI3 or :34PI;style chemicals stick;color identity;select .A:96 or .A:97 or .A:103 or .A:149 or .A:155 or .A:158 or .A:161 or .A:165 or .A:193 or .A:198 or .A:199 or .A:202 or .A:203 or .A:215 or .A:218 or .A:219 or .A:222 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: L-lysine | Ligand Info | |||||
| Structure Description | Crystal structure of wild-type of Enoyl-ACP(CoA) reductase from Mycobacterium tuberculosis in complex with NADH. | PDB:2AQ8 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [5] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LYS or .LYS2 or .LYS3 or :3LYS;style chemicals stick;color identity;select .A:177 or .A:178 or .A:180 or .A:181 or .A:182; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-benzyl-2-(2,4-dichlorophenoxy)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of InhA bound to triclosan derivative | PDB:3FNF | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JPM or .JPM2 or .JPM3 or :3JPM;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:198 or .A:199 or .A:215 or .A:218 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-nitropropionate | Ligand Info | |||||
| Structure Description | Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor | PDB:7E48 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [7] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3NP or .3NP2 or .3NP3 or :33NP;style chemicals stick;color identity;select .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:202; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Genz-10850 | Ligand Info | |||||
| Structure Description | Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data | PDB:1P44 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GEQ or .GEQ2 or .GEQ3 or :3GEQ;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:104 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:193 or .A:196 or .A:198 or .A:215 or .A:218 or .A:219 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(2,4-dichlorophenoxy)-5-phenethylphenol | Ligand Info | |||||
| Structure Description | Crystal structure of InhA bound to triclosan derivative | PDB:3FNH | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JPJ or .JPJ2 or .JPJ3 or :3JPJ;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:215 or .A:218 or .A:219 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-PENTYL-2-PHENOXYPHENOL | Ligand Info | |||||
| Structure Description | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol | PDB:2B36 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [9] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5PP or .5PP2 or .5PP3 or :35PP;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:199 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: C16-Fatty-Acyl-Substrate-Mimic | Ligand Info | |||||
| Structure Description | M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE | PDB:1BVR | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .THT or .THT2 or .THT3 or :3THT;style chemicals stick;color identity;select .A:96 or .A:100 or .A:103 or .A:104 or .A:149 or .A:156 or .A:157 or .A:158 or .A:161 or .A:193 or .A:198 or .A:199 or .A:201 or .A:202 or .A:207 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-hexyl-2-(2-nitrophenoxy)phenol | Ligand Info | |||||
| Structure Description | Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium tuberculosis enoyl-ACP reductase InhA | PDB:4OXY | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1TN or .1TN2 or .1TN3 or :31TN;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:198 or .A:199 or .A:202 or .A:203 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Isonicotinic-acetyl-nicotinamide-adenine dinucleotide | Ligand Info | |||||
| Structure Description | Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with the active metabolite of isoniazid | PDB:4TRO | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [3] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZID or .ZID2 or .ZID3 or :3ZID;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:17 or .A:19 or .A:20 or .A:21 or .A:22 or .A:41 or .A:63 or .A:64 or .A:65 or .A:66 or .A:94 or .A:95 or .A:96 or .A:97 or .A:122 or .A:147 or .A:148 or .A:149 or .A:155 or .A:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:218 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.751
ILE15
3.608
ILE16
3.506
THR17
4.932
SER19
4.951
SER20
2.707
ILE21
2.881
ALA22
4.443
PHE41
3.473
LEU63
3.545
ASP64
3.072
VAL65
3.120
GLN66
4.341
SER94
3.167
ILE95
3.388
GLY96
3.420
PHE97
4.033
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-Benzyl-N-[cis-4-(2-{[(4-Fluorophenyl)methyl][2-(Methylamino)-2-Oxoethyl]amino}-2-Oxoethyl)cyclohexyl]-5-Methyl-1h-1,2,3-Triazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | InhA in complex with a DNA encoded library hit | PDB:5G0T | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [12] |
| 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 PIRTLGALGE209 EAGAQIQLLE 219 EGWDQRAPIG229 WNMKDATPVA239 KTVCALLSDW249 LPATTGDIIY259 ADGGAHTQLL 269
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S72 or .S722 or .S723 or :3S72;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:197 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-1-Cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with 1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE, refined with new ligand restraints | PDB:4U0J | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [13] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .566 or .5662 or .5663 or :3566;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:104 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:211 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY96
2.801
PHE97
2.366
MET98
2.983
MET103
2.467
GLY104
4.071
PHE149
2.622
MET155
3.268
PRO156
2.412
ALA157
1.995
TYR158
1.864
MET161
2.589
|
|||||
| Ligand Name: (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed WITH 1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE | PDB:4TZK | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [13] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .641 or .6412 or .6413 or :3641;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:104 or .A:123 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:207 or .A:211 or .A:214 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE95
4.964
GLY96
2.779
PHE97
2.467
MET98
2.933
MET103
2.581
GLY104
3.263
SER123
4.878
PHE149
2.861
MET155
3.251
PRO156
2.611
ALA157
1.956
TYR158
1.809
MET161
2.518
|
|||||
| Ligand Name: 1-{4-[(Acetylamino)methyl]phenyl}-4-(4-Chlorophenoxy)-6-Oxo-1,6-Dihydropyridazine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Mtb InhA complex with Pyradizinone compound 14 | PDB:4D0S | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [14] |
| PDB Sequence |
GLLDGKRILV
12 SGIITDSSIA22 FHIARVAQEQ32 GAQLVLTGFD42 RLIQRITDRL54 PAKAPLLELD 64 VQNEEHLASL74 AGRVTEAIGA84 GNKLDGVVHS94 IGFMPQTGMG104 INPFFDAPYA 114 DVSKGIHISA124 YSYASMAKAL134 LPIMNPGGSI144 VGMDFDPSRA154 MPAYNWMTVA 164 KSALESVNRF174 VAREAGKYGV184 RSNLVAAGPI194 RTALGEEAGA213 QIQLLEEGWD 223 QRAPIGWNMK233 DATPVAKTVC243 ALLSDWLPAT253 TGDIIYADGG263 AHTQLL |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9G4 or .9G42 or .9G43 or :39G4;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:150 or .A:155 or .A:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:218 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[(4-Fluoranyl-3-Phenoxy-Phenyl)methylamino]-~{n}-Methyl-6-[(1-Pyridin-2-Ylpiperidin-4-Yl)amino]pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | InhA in complex with a DNA encoded library hit | PDB:5G0U | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [12] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9CV or .9CV2 or .9CV3 or :39CV;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:104 or .A:149 or .A:157 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:201 or .A:202 or .A:206 or .A:207 or .A:215; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]methyl}-N-[(2-Methylpyridin-4-Yl)methyl]-1,2-Oxazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | PDB:4UVI | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [15] |
| 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 GPIRTLGALG208 EEAGAQIQLL 218 EEGWDQRAPI228 GWNMKDATPV238 AKTVCALLSD248 WLPATTGDII258 YADGGAHTQL 268 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KXU or .KXU2 or .KXU3 or :3KXU;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:104 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Hexyl-2-(2-Methylphenoxy)phenol | Ligand Info | |||||
| Structure Description | crystal structure of M. tuberculosis InhA inhibited by PT70 | PDB:2X23 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [16] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TCU or .TCU2 or .TCU3 or :3TCU;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:203 or .A:207 or .A:214 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]-N-[(2z)-5-[3-(Trifluoromethyl)benzyl]-1,3-Thiazol-2(3h)-Ylidene]acetamide | Ligand Info | |||||
| Structure Description | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | PDB:4UVD | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRW or .HRW2 or .HRW3 or :3HRW;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:201 or .A:202 or .A:206 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3s)-N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl-5-Oxopyrrolidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS ENOYL REDUCTASE (INHA) COMPLEXED WITH N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL- 5-OXOPYRROLIDINE-3-CARBOXAMIDE | PDB:4TZT | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [13] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .468 or .4682 or .4683 or :3468;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:104 or .A:123 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:207 or .A:211 or .A:214 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY96
2.699
PHE97
2.524
MET98
3.011
MET103
2.390
GLY104
4.090
SER123
4.537
PHE149
2.343
MET155
3.510
PRO156
3.156
ALA157
1.880
TYR158
1.883
MET161
2.673
|
|||||
| Ligand Name: (1s)-1-(5-{[1-(2,6-Difluorobenzyl)-1h-Pyrazol-3-Yl]amino}-1,3,4-Thiadiazol-2-Yl)-1-(4-Methyl-1,3-Thiazol-2-Yl)ethanol | Ligand Info | |||||
| Structure Description | Mtb InhA complex with Methyl-thiazole compound 7 | PDB:4BQP | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [18] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VMY or .VMY2 or .VMY3 or :3VMY;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:104 or .A:149 or .A:157 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:202 or .A:207 or .A:215; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1,3-Benzothiazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | PDB:4UVH | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [19] |
| 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 GPIRTGALGE209 EAGAQIQLLE 219 EGWDQRAPIG229 WNMKDATPVA239 KTVCALLSDW249 LPATTGDIIY259 ADGGAHTQLL 269
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UUD or .UUD2 or .UUD3 or :3UUD;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Mycobacterium tuberculosis enoyl reductase complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide | PDB:4U0K | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .744 or .7442 or .7443 or :3744;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:104 or .A:123 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:207 or .A:211 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE95
4.850
GLY96
2.581
PHE97
2.382
MET98
2.772
MET103
2.534
GLY104
3.334
SER123
4.847
PHE149
2.402
MET155
3.194
PRO156
2.688
ALA157
1.701
TYR158
1.792
|
|||||
| Ligand Name: 2-Ethoxyethanol | Ligand Info | |||||
| Structure Description | InhA (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate | PDB:5OIM | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [20] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ETX or .ETX2 or .ETX3 or :3ETX;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:24 or .A:27 or .A:152 or .A:153 or .A:194 or .A:195 or .A:196 or .A:197 or .A:200 or .A:232 or .A:233 or .A:234 or .A:235 or .A:236; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate | Ligand Info | |||||
| Structure Description | InhA (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate | PDB:5OIM | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [20] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9VZ or .9VZ2 or .9VZ3 or :39VZ;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:202 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[(4,6-Dimethylpyrimidin-2-Yl)sulfanylmethyl]isoxazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | PDB:4UVG | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [21] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A0C or .A0C2 or .A0C3 or :3A0C;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:202; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Pyridomycin | Ligand Info | |||||
| Structure Description | How nature bridges the gap: Crystallographic elucidation of pyridomycin binding to InhA | PDB:4BII | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [22] |
| 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 PIRTGGALGE209 EAGAQIQLLE 219 EGWDQRAPIG229 WNMKDATPVA239 KTVCALLSDW249 LPATTGDIIY259 ADGGAHTQLL 269
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PYW or .PYW2 or .PYW3 or :3PYW;style chemicals stick;color identity;select .A:21 or .A:94 or .A:95 or .A:96 or .A:103 or .A:104 or .A:147 or .A:148 or .A:149 or .A:157 or .A:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-(Cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of InhA bound to triclosan derivative | PDB:3FNG | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JPL or .JPL2 or .JPL3 or :3JPL;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:198 or .A:199 or .A:202 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(2,4-Dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of InhA bound to triclosan derivative 17 | PDB:3FNE | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8PC or .8PC2 or .8PC3 or :38PC;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:198 or .A:199 or .A:215 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4,6-Dimethylpyrimidin-2-yl)sulfanylethanol | Ligand Info | |||||
| Structure Description | Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | PDB:4UVE | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KI5 or .KI52 or .KI53 or :3KI5;style chemicals stick;color identity;select .A:96 or .A:97 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:202; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-benzyl-3-methyl-1H-pyrazol-5-amine | Ligand Info | |||||
| Structure Description | InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine | PDB:5OIF | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [20] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9W5 or .9W52 or .9W53 or :39W5;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (Nz)-2-[2,6-Bis(Fluoranyl)phenyl]-N-[5-[(1s)-1-(4-Methyl-1,3-Thiazol-2-Yl)-1-Oxidanyl-Ethyl]-3h-1,3,4-Thiadiazol-2-Ylidene]ethanamide | Ligand Info | |||||
| Structure Description | Mtb InhA complex with Methyl-thiazole compound 11 | PDB:4BQR | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [18] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IBH or .IBH2 or .IBH3 or :3IBH;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:202 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the InhA:GSK_SB713 complex | PDB:4QXM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [24] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .713 or .7132 or .7133 or :3713;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:104 or .A:149 or .A:158 or .A:161 or .A:165 or .A:196 or .A:198 or .A:199 or .A:201 or .A:202 or .A:206 or .A:207; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-((3r,5s)-1-(Benzofuran-3-Carbonyl)-5-(Ethylcarbamoyl)pyrrolidin-3-Yl)-3-Ethyl-1-Methyl-1h-Pyrazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA | PDB:4COD | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [25] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KV1 or .KV12 or .KV13 or :3KV1;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:103 or .B:104 or .B:149 or .B:157 or .B:158 or .B:161 or .B:165 or .B:197 or .B:198 or .B:199 or .B:200 or .B:201 or .B:202 or .B:207 or .B:215; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s)-Isonicotinic-Acetyl-Nicotinamide-Adenine Dinucleotide | Ligand Info | |||||
| Structure Description | Structure of Mycobacterium tuberculosis enoyl-ACP reductase with bound INH-NADP. | PDB:2PR2 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [26] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DG1 or .DG12 or .DG13 or :3DG1;style chemicals stick;color identity;select .A:14 or .A:16 or .A:20 or .A:21 or .A:22 or .A:41 or .A:63 or .A:64 or .A:65 or .A:66 or .A:94 or .A:95 or .A:96 or .A:97 or .A:122 or .A:147 or .A:148 or .A:149 or .A:155 or .A:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:218 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
3.219
ILE16
3.602
SER20
3.990
ILE21
3.356
ALA22
4.774
PHE41
3.326
LEU63
3.559
ASP64
3.162
VAL65
3.136
GLN66
4.186
SER94
3.458
ILE95
3.358
GLY96
3.575
PHE97
4.159
ILE122
3.617
MET147
3.038
|
|||||
| Ligand Name: 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine | Ligand Info | |||||
| Structure Description | InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine | PDB:5OIT | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | Yes | [20] |
| PDB Sequence |
AGLLDGKRIL
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9WH or .9WH2 or .9WH3 or :39WH;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:100 or .B:103 or .B:104 or .B:105 or .B:149 or .B:157 or .B:158 or .B:161 or .B:165 or .B:196 or .B:198 or .B:199 or .B:202 or .B:207 or .B:215; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(4-Chlorophenoxy)-6-Oxo-1-Phenyl-1,6-Dihydropyridazine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Mtb InhA complex with Pyradizinone compound 1 | PDB:4D0R | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [27] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 EGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMNPFFDAPY 113 ADVSKGIHIS123 AYSYASMAKA133 LLPIMNPGGS143 IVGMDFDPSR153 AMPAYNWMTV 163 AKSALESVNR173 FVAREAGKYG183 VRSNLVAAGP193 IRTLAMSAIV203 GGALGEEAGA 213 QIQLLEEGWD223 QRAPIGWNMK233 DATPVAKTVC243 ALLSDWLPAT253 TGDIIYADGG 263 AHTQLL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .41I or .41I2 or .41I3 or :341I;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:150 or .A:155 or .A:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:198 or .A:199 or .A:215 or .A:218 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Cyclohexyl-3-pyridin-3-ylmethyl-urea | Ligand Info | |||||
| Structure Description | InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea | PDB:5OIL | ||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | Yes | [20] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9VW or .9VW2 or .9VW3 or :39VW;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:158 or .A:161 or .A:165 or .A:193 or .A:199 or .A:215 or .A:218 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{1-[(2-Chloro-6-Fluorophenyl)methyl]-1h-Pyrazol-3-Yl}-5-[(1s)-1-(3-Methyl-1h-Pyrazol-1-Yl)ethyl]-1,3,4-Thiadiazol-2-Amine | Ligand Info | |||||
| Structure Description | Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625 | PDB:5JFO | ||||
| Method | X-ray diffraction | Resolution | 2.91 Å | Mutation | No | [28] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6KA or .6KA2 or .6KA3 or :36KA;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:104 or .A:105 or .A:149 or .A:157 or .A:158 or .A:161 or .A:165 or .A:198 or .A:199 or .A:202 or .A:207 or .A:215; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(1H-pyrazol-1-yl)benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic acid | PDB:6SQD | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [29] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LT8 or .LT82 or .LT83 or :3LT8;style chemicals stick;color identity;select .A:103 or .A:149 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:198 or .A:199 or .A:202 or .A:215; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Hydroxy-2-naphthoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid | PDB:6SQ9 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [29] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BZJ or .BZJ2 or .BZJ3 or :3BZJ;style chemicals stick;color identity;select .A:149 or .A:155 or .A:158 or .A:161 or .A:162 or .A:165 or .A:193 or .A:199 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-Chloro-3-nitrobenzoyl)benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid | PDB:6SQ7 | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [29] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9FN or .9FN2 or .9FN3 or :39FN;style chemicals stick;color identity;select .A:96 or .A:97 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:198 or .A:199 or .A:202 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3-Chlorophenyl)propanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid | PDB:6SQB | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [29] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LSQ or .LSQ2 or .LSQ3 or :3LSQ;style chemicals stick;color identity;select .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:199 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(Trifluoromethyl)cinnamic acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid | PDB:6SQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [29] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LRW or .LRW2 or .LRW3 or :3LRW;style chemicals stick;color identity;select .A:149 or .A:155 or .A:156 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:199 or .A:215 or .A:218 or .A:219 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {(2r,3s,4r,5r)-5-[(4s)-3-(Aminocarbonyl)-4-(2-Ethylisonicotinoyl)pyridin-1(4h)-Yl]-3,4-Dihydroxytetrahydrofuran-2-Yl}methyl [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis InhA bound with ETH-NAD adduct | PDB:2H9I | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [30] |
| PDB Sequence |
AGLLDGKRIL
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAD or .EAD2 or .EAD3 or :3EAD;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:20 or .A:21 or .A:22 or .A:41 or .A:63 or .A:64 or .A:65 or .A:66 or .A:94 or .A:95 or .A:96 or .A:97 or .A:122 or .A:147 or .A:148 or .A:149 or .A:155 or .A:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:218 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.676
ILE15
3.559
ILE16
3.292
SER20
2.609
ILE21
2.957
ALA22
4.396
PHE41
3.164
LEU63
3.352
ASP64
3.538
VAL65
3.084
GLN66
4.176
SER94
3.217
ILE95
2.933
GLY96
3.399
PHE97
4.027
ILE122
3.382
|
|||||
| Ligand Name: InhA-IN-2 | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide | PDB:6SQL | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [29] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LTK or .LTK2 or .LTK3 or :3LTK;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:198 or .A:199 or .A:202 or .A:207 or .A:211 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis InhA bound with PTH-NAD adduct | PDB:2NTJ | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [30] |
| PDB Sequence |
AGLLDGKRIL
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P1H or .P1H2 or .P1H3 or :3P1H;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:17 or .A:20 or .A:21 or .A:22 or .A:41 or .A:63 or .A:64 or .A:65 or .A:66 or .A:94 or .A:95 or .A:96 or .A:97 or .A:122 or .A:147 or .A:148 or .A:149 or .A:155 or .A:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:198 or .A:199 or .A:218 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.412
ILE15
3.595
ILE16
3.338
THR17
4.941
SER20
2.795
ILE21
2.787
ALA22
4.247
PHE41
3.257
LEU63
3.101
ASP64
2.952
VAL65
2.854
GLN66
4.395
SER94
3.213
ILE95
3.156
GLY96
3.250
PHE97
4.156
ILE122
3.829
|
|||||
| Ligand Name: (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol | Ligand Info | |||||
| Structure Description | Crystal structure of InhA in complex with AP-124 inhibitor | PDB:6R9W | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [31] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JVZ or .JVZ2 or .JVZ3 or :3JVZ;style chemicals stick;color identity;select .A:100 or .A:103 or .A:104 or .A:105 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:196 or .A:198 or .A:199 or .A:202 or .A:207 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(Cyclohexylmethyl)-4-Hydroxy-3-Phenylpyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis InhA bound to NITD-564 | PDB:4R9R | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [32] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3KX or .3KX2 or .3KX3 or :33KX;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:199 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[(4,4-Dimethylcyclohexyl)methyl]-4-Hydroxy-3-Phenylpyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis InhA bound to NITD-916 | PDB:4R9S | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [32] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3KY or .3KY2 or .3KY3 or :33KY;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:199 or .A:214 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Hydroxy-N-[(2r,5r,6s,9s,10s,11r)-10-Hydroxy-5,11-Dimethyl-3,7,12-Trioxo-2-(Propan-2-Yl)-9-(Pyridin-3-Ylmethyl)-1,4-Dioxa-8-Azacyclododecan-6-Yl]pyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of InhA(S94A) mutant in complex with OH-141 | PDB:4BGI | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [22] |
| PDB Sequence |
GLLDGKRILV
12 SGIITDSSIA22 FHIARVAQEQ32 GAQLVLTGFD42 RLRLIQRITD52 RLPAKAPLLE 62 LDVQNEEHLA72 SLAGRVTEAI82 GAGNKLDGVV92 HAIGFMPQTG102 MGINPFFDAP 112 YADVSKGIHI122 SAYSYASMAK132 ALLPIMNPGG142 SIVGMDFDPS152 RAMPAYNWMT 162 VAKSALESVN172 RFVAREAGKY182 GVRSNLVAAG192 PIRTLAMSAI202 VGGALGEEAG 212 AQIQLLEEGW222 DQRAPIGWNM232 KDATPVAKTV242 CALLSDWLPA252 TTGDIIYADG 262 GAHTQLL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I4I or .I4I2 or .I4I3 or :3I4I;style chemicals stick;color identity;select .A:21 or .A:94 or .A:95 or .A:96 or .A:103 or .A:104 or .A:147 or .A:148 or .A:149 or .A:157 or .A:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:199 or .A:202 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE21
3.331
ALA94
3.369
ILE95
3.547
GLY96
3.697
MET103
3.656
GLY104
4.841
MET147
3.664
ASP148
3.473
PHE149
3.654
ALA157
4.035
TYR158
2.570
|
|||||
| Ligand Name: 2-(2-Bromophenoxy)-5-Hexylphenol | Ligand Info | |||||
| Structure Description | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 | PDB:4OHU | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2TK or .2TK2 or .2TK3 or :32TK;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:203 or .A:207 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE95
4.800
GLY96
3.549
PHE97
3.585
MET98
3.747
MET103
3.958
PHE149
3.964
MET155
4.563
PRO156
3.999
ALA157
3.728
TYR158
2.553
MET161
3.529
|
|||||
| Ligand Name: 5-(4-Amino-2-Methylphenoxy)-2-Hexyl-4-Hydroxy-1-Methylpyridinium | Ligand Info | |||||
| Structure Description | Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer | PDB:4OXK | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1S5 or .1S52 or .1S53 or :31S5;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:215 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(2-Cyanophenoxy)-5-Hexylphenol | Ligand Info | |||||
| Structure Description | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate | PDB:4OIM | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [33] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JUS or .JUS2 or .JUS3 or :3JUS;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[4-[(4-Cyclopropyl-1,2,3-Triazol-1-Yl)methyl]-2-Oxidanyl-Phenoxy]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA inhibited by PT506 | PDB:5UGU | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [34] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XTV or .XTV2 or .XTV3 or :3XTV;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:215 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE95
4.400
GLY96
3.221
PHE97
3.609
MET98
3.862
MET103
2.996
PHE149
3.530
MET155
4.039
PRO156
3.295
ALA157
4.048
TYR158
2.481
MET161
3.619
|
|||||
| Ligand Name: 2-[4-[(4-Cyclopentyl-1,2,3-Triazol-1-Yl)methyl]-2-Oxidanyl-Phenoxy]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA inhibited by PT512 | PDB:5MTR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [34] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XT0 or .XT02 or .XT03 or :3XT0;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:198 or .A:199 or .A:202 or .A:203 or .A:207 or .A:214 or .A:217 or .A:218 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE95
4.258
GLY96
3.297
PHE97
3.543
MET98
3.557
MET103
3.418
PHE149
3.735
MET155
3.773
PRO156
3.500
ALA157
3.843
TYR158
2.610
MET161
3.980
LYS165
3.687
|
|||||
| Ligand Name: 3,6,9,12,15-Pentaoxaoctadecan-17-Amine | Ligand Info | |||||
| Structure Description | Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA | PDB:4OXN | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2NV or .2NV2 or .2NV3 or :32NV;style chemicals stick;color identity;select .A:2 or .A:3 or .A:4 or .A:19 or .A:24 or .A:27 or .A:32 or .A:156 or .A:157 or .A:194 or .A:195 or .A:196 or .A:214 or .A:217 or .A:218 or .A:220 or .A:221 or .A:222 or .A:224 or .A:225 or .A:233 or .A:234 or .A:235 or .A:236 or .A:240 or .A:248 or .A:249; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR2
3.432
GLY3
4.227
LEU4
3.831
SER19
3.471
HIS24
3.108
ARG27
4.645
GLN32
4.251
PRO156
4.090
ALA157
4.747
ILE194
4.128
ARG195
3.315
THR196
4.799
GLN214
3.852
LEU217
3.806
|
|||||
| Ligand Name: 2-(2-Chloranylphenoxy)-5-Hexyl-Phenol | Ligand Info | |||||
| Structure Description | Competition of the small inhibitor PT91 with large fatty acyl substrate of the Mycobacterium tuberculosis enoyl-ACP reductase InhA by induced substrate-binding loop refolding | PDB:4OYR | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1US or .1US2 or .1US3 or :31US;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:196 or .A:198 or .A:199 or .A:202 or .A:203 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,5,8,11-Tetraoxatridecan-13-ol | Ligand Info | |||||
| Structure Description | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | PDB:5CP8 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [35] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ETE or .ETE2 or .ETE3 or :3ETE;style chemicals stick;color identity;select .A:16 or .A:43 or .A:46 or .A:197; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(2-Chloranylphenoxy)-5-[(4-Cyclopropyl-1,2,3-Triazol-1-Yl)methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA inhibited by PT504 | PDB:5UGT | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [34] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XTW or .XTW2 or .XTW3 or :3XTW;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:203 or .A:215 or .A:218 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY96
3.300
PHE97
3.406
MET98
3.679
MET103
3.813
PHE149
3.542
MET155
4.767
PRO156
3.728
ALA157
3.857
TYR158
2.553
MET161
3.548
LYS165
4.003
|
|||||
| Ligand Name: 2-[4-[(4-Cyclohexyl-1,2,3-Triazol-1-Yl)methyl]-2-Oxidanyl-Phenoxy]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA inhibited by PT511 | PDB:5MTQ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [34] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XT3 or .XT32 or .XT33 or :3XT3;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199 or .A:202 or .A:203 or .A:207 or .A:214 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE95
4.252
GLY96
3.274
PHE97
3.677
MET98
3.927
MET103
3.889
PHE149
3.514
MET155
3.878
PRO156
3.832
ALA157
4.047
TYR158
2.532
MET161
3.546
LYS165
4.070
|
|||||
| Ligand Name: 5-[(4-Cyclopropyl-1,2,3-Triazol-1-Yl)methyl]-2-(2-Methylphenoxy)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis InhA inhibited by PT501 | PDB:5UGS | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [34] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XT5 or .XT52 or .XT53 or :3XT5;style chemicals stick;color identity;select .A:16 or .A:17 or .A:18 or .A:19 or .A:43 or .A:46 or .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:149 or .A:155 or .A:156 or .A:157 or .A:158 or .A:161 or .A:165 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:202 or .A:206 or .A:214 or .A:217 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE16
4.090
THR17
3.466
ASP18
4.643
SER19
4.643
ARG43
3.759
LEU46
3.150
ILE95
4.930
GLY96
3.505
PHE97
3.670
MET98
3.944
MET103
3.523
PHE149
3.626
MET155
3.959
PRO156
3.456
ALA157
3.887
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Towards a new tuberculosis drug: pyridomycin - nature's isoniazid. EMBO Mol Med. 2012 Oct;4(10):1032-42. | ||||
| REF 2 | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan | ||||
| REF 3 | Crystal structure of the enoyl-ACP reductase of Mycobacterium tuberculosis (InhA) in the apo-form and in complex with the active metabolite of isoniazid pre-formed by a biomimetic approach. J Struct Biol. 2015 Jun;190(3):328-37. | ||||
| REF 4 | Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamides. Bioorg Med Chem. 2007 Nov 1;15(21):6649-58. | ||||
| REF 5 | Crystallographic and pre-steady-state kinetics studies on binding of NADH to wild-type and isoniazid-resistant enoyl-ACP(CoA) reductase enzymes from Mycobacterium tuberculosis. J Mol Biol. 2006 Jun 9;359(3):646-66. | ||||
| REF 6 | Triclosan derivatives: towards potent inhibitors of drug-sensitive and drug-resistant Mycobacterium tuberculosis. ChemMedChem. 2009 Feb;4(2):241-8. | ||||
| REF 7 | Inhibition of Mycobacterium tuberculosis InhA by 3-nitropropanoic acid. Proteins. 2022 Mar;90(3):898-904. | ||||
| REF 8 | Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data. J Biol Chem. 2003 Jun 6;278(23):20851-9. | ||||
| REF 9 | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol | ||||
| REF 10 | Crystal structure of the Mycobacterium tuberculosis enoyl-ACP reductase, InhA, in complex with NAD+ and a C16 fatty acyl substrate. J Biol Chem. 1999 May 28;274(22):15582-9. | ||||
| REF 11 | 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. | ||||
| REF 12 | Discovery of cofactor-specific, bactericidal Mycobacterium tuberculosis InhA inhibitors using DNA-encoded library technology. Proc Natl Acad Sci U S A. 2016 Dec 6;113(49):E7880-E7889. | ||||
| REF 13 | Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis. J Med Chem. 2006 Oct 19;49(21):6308-23. | ||||
| REF 14 | Mtb InhA complex with Pyradizinone compound 14 | ||||
| REF 15 | Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | ||||
| REF 16 | 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 17 | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | ||||
| REF 18 | Methyl-thiazoles: a novel mode of inhibition with the potential to develop novel inhibitors targeting InhA in Mycobacterium tuberculosis. J Med Chem. 2013 Nov 14;56(21):8533-42. | ||||
| REF 19 | Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | ||||
| REF 20 | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem. 2018 Apr 6;13(7):672-677. | ||||
| REF 21 | Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | ||||
| REF 22 | Pyridomycin bridges the NADH- and substrate-binding pockets of the enoyl reductase InhA. Nat Chem Biol. 2014 Feb;10(2):96-8. | ||||
| REF 23 | Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | ||||
| REF 24 | N-Benzyl-4-((heteroaryl)methyl)benzamides: A New Class of Direct NADH-Dependent 2-trans Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors with Antitubercular Activity. ChemMedChem. 2016 Apr 5;11(7):687-701. | ||||
| REF 25 | Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA. J Med Chem. 2014 Feb 27;57(4):1276-88. | ||||
| REF 26 | New insight into the mechanism of action of and resistance to isoniazid: interaction of Mycobacterium tuberculosis enoyl-ACP reductase with INH-NADP. J Am Chem Soc. 2007 Aug 8;129(31):9582-3. | ||||
| REF 27 | Mtb InhA complex with Pyradizinone compound 1 | ||||
| REF 28 | Antitubercular drugs for an old target: GSK693 as a promising InhA direct inhibitor. EBioMedicine. 2016 Jun;8:291-301. | ||||
| REF 29 | Fragment-Based Design of Mycobacterium tuberculosis InhA Inhibitors. J Med Chem. 2020 May 14;63(9):4749-4761. | ||||
| REF 30 | Mechanism of thioamide drug action against tuberculosis and leprosy. J Exp Med. 2007 Jan 22;204(1):73-8. | ||||
| REF 31 | Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography. J Chem Inf Model. 2020 Jan 27;60(1):226-234. | ||||
| REF 32 | Direct inhibitors of InhA are active against Mycobacterium tuberculosis. Sci Transl Med. 2015 Jan 7;7(269):269ra3. | ||||
| REF 33 | Time-dependent diaryl ether inhibitors of InhA: structure-activity relationship studies of enzyme inhibition, antibacterial activity, and in vivo efficacy. ChemMedChem. 2014 Apr;9(4):776-91. | ||||
| REF 34 | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors. J Am Chem Soc. 2017 Mar 8;139(9):3417-3429. | ||||
| REF 35 | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry. 2015 Aug 4;54(30):4683-91. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.