Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
INHA_MYCTU
Ligand General Information  Top
Ligand Name NADH Ligand Info
Canonical SMILES C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI 1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-N
PubChem Compound ID 439153
Drug Binding Sites of Target  Top
PDB ID: 4DTI      Mycobacterium tuberculosis InhA-S94A mutant in complex with NADH
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
GLLDGKRILV
12
SGIITDSSIA
22
FHIARVAQEQ
32
GAQLVLTGFD
42
RLRLIQRITD
52

RLPAKAPLLE
62
LDVQNEEHLA
72
SLAGRVTEAI
82
GAGNKLDGVV
92
HAIGFMPQTG
102

MGINPFFDAP
112
YADVSKGIHI
122
SAYSYASMAK
132
ALLPIMNPGG
142
SIVGMDFDPS
152

RAMPAYNWMT
162
VAKSALESVN
172
RFVAREAGKY
182
GVRSNLVAAG
192
PIRTLAMSAI
202

VGGALGEEAG
212
AQIQLLEEGW
222
DQRAPIGWNM
232
KDATPVAKTV
242
CALLSDWLPA
252

TTGDIIYADG
262
GAHTQLL
Residue
Distance (Å)
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
Residue
Distance (Å)
GLY96
3.388
PHE97
4.249
ILE122
3.609
MET147
3.226
ASP148
3.179
PHE149
3.619
LYS165
2.864
ALA191
3.663
GLY192
3.582
PRO193
3.288
ILE194
2.691
THR196
3.196
ALA198
4.656
MET199
3.814
PDB ID: 2AQ8      Crystal structure of wild-type of Enoyl-ACP(CoA) reductase from Mycobacterium tuberculosis in complex with NADH.
Method X-ray diffraction Resolution 1.92 Å Mutation No [2]
PDB Sequence
GLLDGKRILV
12
SGIITDSSIA
22
FHIARVAQEQ
32
GAQLVLTGFD
42
RLRLIQRITD
52

RLPAKAPLLE
62
LDVQNEEHLA
72
SLAGRVTEAI
82
GAGNKLDGVV
92
HSIGFMPQTG
102

MGINPFFDAP
112
YADVSKGIHI
122
SAYSYASMAK
132
ALLPIMNPGG
142
SIVGMDFDPS
152

RAMPAYNWMT
162
VAKSALESVN
172
RFVAREAGKY
182
GVRSNLVAAG
192
PIRTLAMSAI
202

VGGALGEEAG
212
AQIQLLEEGW
222
DQRAPIGWNM
232
KDATPVAKTV
242
CALLSDWLPA
252

TTGDIIYADG
262
GAHTQLL
Residue
Distance (Å)
GLY14
2.735
ILE15
3.532
ILE16
3.340
THR17
4.899
SER19
4.810
SER20
2.550
ILE21
2.806
ALA22
4.353
PHE41
3.344
LEU63
3.144
ASP64
2.924
VAL65
2.928
GLN66
4.143
SER94
3.146
ILE95
3.058
Residue
Distance (Å)
GLY96
3.355
PHE97
4.169
ILE122
3.442
MET147
3.205
ASP148
3.147
PHE149
3.623
MET161
4.608
LYS165
2.891
ALA191
3.684
GLY192
3.489
PRO193
3.387
ILE194
2.761
THR196
3.145
MET199
3.957
PDB ID: 2AQH      Crystal structure of Isoniazid-resistant I21V Enoyl-ACP(CoA) reductase mutant enzyme from Mycobacterium tuberculosis in complex with NADH
Method X-ray diffraction Resolution 2.01 Å Mutation Yes [2]
PDB Sequence
TGLLDGKRIL
11
VSGIITDSSV
21
AFHIARVAQE
31
QGAQLVLTGF
41
DRLRLIQRIT
51

DRLPAKAPLL
61
ELDVQNEEHL
71
ASLAGRVTEA
81
IGAGNKLDGV
91
VHSIGFMPQT
101

GMGINPFFDA
111
PYADVSKGIH
121
ISAYSYASMA
131
KALLPIMNPG
141
GSIVGMDFDP
151

SRAMPAYNWM
161
TVAKSALESV
171
NRFVAREAGK
181
YGVRSNLVAA
191
GPIRTLAMSA
201

IVGGALGEEA
211
GAQIQLLEEG
221
WDQRAPIGWN
231
MKDATPVAKT
241
VCALLSDWLP
251

ATTGDIIYAD
261
GGAHTQLL
Residue
Distance (Å)
GLY14
2.679
ILE15
3.434
ILE16
3.351
THR17
4.894
SER19
4.871
SER20
2.635
VAL21
2.773
ALA22
4.346
PHE41
3.250
ARG43
4.711
LEU63
3.058
ASP64
3.012
VAL65
2.923
GLN66
4.251
SER94
3.103
Residue
Distance (Å)
ILE95
3.108
GLY96
3.475
PHE97
4.175
ILE122
3.426
MET147
3.157
ASP148
3.059
PHE149
3.579
MET161
4.746
LYS165
3.002
ALA191
3.623
GLY192
3.507
PRO193
3.306
ILE194
2.589
THR196
3.214
MET199
4.345
PDB ID: 2AQI      Crystal structure of Isoniazid-resistant I47T Enoyl-ACP(CoA) reductase mutant enzyme from Mycobacterium tuberculosis in complex with NADH
Method X-ray diffraction Resolution 2.20 Å Mutation Yes [2]
PDB Sequence
TGLLDGKRIL
11
VSGIITDSSI
21
AFHIARVAQE
31
QGAQLVLTGF
41
DRLRLTQRIT
51

DRLPAKAPLL
61
ELDVQNEEHL
71
ASLAGRVTEA
81
IGAGNKLDGV
91
VHSIGFMPQT
101

GMGINPFFDA
111
PYADVSKGIH
121
ISAYSYASMA
131
KALLPIMNPG
141
GSIVGMDFDP
151

SRAMPAYNWM
161
TVAKSALESV
171
NRFVAREAGK
181
YGVRSNLVAA
191
GPIRTLAMSA
201

IVGGALGEEA
211
GAQIQLLEEG
221
WDQRAPIGWN
231
MKDATPVAKT
241
VCALLSDWLP
251

ATTGDIIYAD
261
GGAHTQLL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAI or .NAI2 or .NAI3 or :3NAI;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:42 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY14
2.747
ILE15
3.802
ILE16
3.315
THR17
4.968
SER19
4.733
SER20
2.594
ILE21
2.767
ALA22
4.328
PHE41
3.324
ASP42
4.355
LEU63
3.101
ASP64
3.002
VAL65
2.962
GLN66
4.186
SER94
3.182
Residue
Distance (Å)
ILE95
3.045
GLY96
3.357
PHE97
4.122
ILE122
3.458
MET147
3.228
ASP148
3.029
PHE149
3.559
MET161
4.669
LYS165
2.952
ALA191
3.711
GLY192
3.465
PRO193
3.368
ILE194
2.595
THR196
3.109
MET199
4.140
PDB ID: 2AQK      Crystal structure of Isoniazid-resistant S94A Enoyl-ACP(CoA) reductase mutant enzyme from Mycobacterium tuberculosis in complex with NADH
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [2]
PDB Sequence
TGLLDGKRIL
11
VSGIITDSSI
21
AFHIARVAQE
31
QGAQLVLTGF
41
DRLRLIQRIT
51

DRLPAKAPLL
61
ELDVQNEEHL
71
ASLAGRVTEA
81
IGAGNKLDGV
91
VHAIGFMPQT
101

GMGINPFFDA
111
PYADVSKGIH
121
ISAYSYASMA
131
KALLPIMNPG
141
GSIVGMDFDP
151

SRAMPAYNWM
161
TVAKSALESV
171
NRFVAREAGK
181
YGVRSNLVAA
191
GPIRTLAMSA
201

IVGGALGEEA
211
GAQIQLLEEG
221
WDQRAPIGWN
231
MKDATPVAKT
241
VCALLSDWLP
251

ATTGDIIYAD
261
GGAHTQLL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAI or .NAI2 or .NAI3 or :3NAI;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:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY14
2.503
ILE15
3.458
ILE16
3.335
THR17
4.988
SER19
4.767
SER20
2.556
ILE21
2.735
ALA22
4.356
PHE41
3.307
LEU63
3.063
ASP64
2.949
VAL65
2.850
GLN66
4.262
ALA94
3.150
ILE95
3.181
Residue
Distance (Å)
GLY96
3.379
PHE97
4.349
ILE122
3.445
MET147
3.249
ASP148
3.052
PHE149
3.608
MET161
4.630
LYS165
2.872
ALA191
3.671
GLY192
3.470
PRO193
3.235
ILE194
2.522
THR196
3.074
ALA198
4.885
MET199
4.041
PDB ID: 4DRE      Mycobacterium tuberculosis InhA in complex with NADH
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
GLLDGKRILV
12
SGIITDSSIA
22
FHIARVAQEQ
32
GAQLVLTGFD
42
RLRLIQRITD
52

RLPAKAPLLE
62
LDVQNEEHLA
72
SLAGRVTEAI
82
GAGNKLDGVV
92
HSIGFMPQTG
102

MGINPFFDAP
112
YADVSKGIHI
122
SAYSYASMAK
132
ALLPIMNPGG
142
SIVGMDFDPS
152

RAMPAYNWMT
162
VAKSALESVN
172
RFVAREAGKY
182
GVRSNLVAAG
192
PIRTLAMSAI
202

VGGALGEEAG
212
AQIQLLEEGW
222
DQRAPIGWNM
232
KDATPVAKTV
242
CALLSDWLPA
252

TTGDIIYADG
262
GAHTQLL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAI or .NAI2 or .NAI3 or :3NAI;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 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: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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY14
2.502
ILE15
3.573
ILE16
3.287
SER19
4.804
SER20
2.506
ILE21
2.787
ALA22
4.401
PHE41
3.296
LEU63
3.239
ASP64
3.160
VAL65
3.072
GLN66
4.187
SER94
3.295
ILE95
3.045
GLY96
3.441
Residue
Distance (Å)
PHE97
4.281
ILE122
3.556
MET147
3.376
ASP148
3.046
PHE149
3.656
TYR158
4.918
MET161
4.905
LYS165
3.016
ALA191
3.522
GLY192
3.495
PRO193
3.212
ILE194
2.542
THR196
3.094
MET199
3.930
PDB ID: 4DQU      Mycobacterium tuberculosis InhA-D148G mutant in complex with NADH
Method X-ray diffraction Resolution 2.45 Å Mutation Yes [1]
PDB Sequence
GLLDGKRILV
12
SGIITDSSIA
22
FHIARVAQEQ
32
GAQLVLTGFD
42
RLRLIQRITD
52

RLPAKAPLLE
62
LDVQNEEHLA
72
SLAGRVTEAI
82
GAGNKLDGVV
92
HSIGFMPQTG
102

MGINPFFDAP
112
YADVSKGIHI
122
SAYSYASMAK
132
ALLPIMNPGG
142
SIVGMGFDPS
152

RAMPAYNWMT
162
VAKSALESVN
172
RFVAREAGKY
182
GVRSNLVAAG
192
PIRTLAMSAI
202

VGGALGEEAG
212
AQIQLLEEGW
222
DQRAPIGWNM
232
KDATPVAKTV
242
CALLSDWLPA
252

TTGDIIYADG
262
GAHTQLL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAI or .NAI2 or .NAI3 or :3NAI;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 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: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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY14
2.511
ILE15
3.667
ILE16
3.169
SER19
4.910
SER20
2.342
ILE21
2.839
ALA22
4.540
PHE41
3.431
LEU63
3.420
ASP64
2.907
VAL65
3.150
GLN66
4.261
SER94
3.404
ILE95
3.352
GLY96
3.361
Residue
Distance (Å)
PHE97
4.234
ILE122
3.647
MET147
3.306
GLY148
3.085
PHE149
3.695
TYR158
4.858
MET161
4.932
LYS165
2.888
ALA191
3.567
GLY192
3.585
PRO193
3.232
ILE194
2.744
THR196
3.248
MET199
4.014
References  Top
REF 1 Towards a new tuberculosis drug: pyridomycin - nature's isoniazid. EMBO Mol Med. 2012 Oct;4(10):1032-42.
REF 2 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.

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