Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T79068 | Target Info | |||
| Target Name | Bacterial Fatty acid synthetase I (Bact inhA) | ||||
| Synonyms | Enoyl-[acyl-carrier-protein] reductase [NADH]; Bacterial InhA | ||||
| Target Type | Successful Target | ||||
| Gene Name | Bact inhA | ||||
| Biochemical Class | CH-CH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||
| Canonical SMILES | C1=CC(=C[N+](=C1)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)C(=O)N | ||||
| InChI | 1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | BAWFJGJZGIEFAR-NNYOXOHSSA-N | ||||
| PubChem Compound ID | 5892 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4TRO Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with the active metabolite of isoniazid | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [1] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMGINPFFDA 111 PYADVSKGIH121 ISAYSYASMA131 KALLPIMNPG141 GSIVGMDFDP151 SRAMPAYNWM 161 TVAKSALESV171 NRFVAREAGK181 YGVRSNLVAA191 GPIRTLAMSA201 IVGGALGEEA 211 GAQIQLLEEG221 WDQRAPIGWN231 MKDATPVAKT241 VCALLSDWLP251 ATTGDIIYAD 261 GGAHTQLL
|
|||||
|
|
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
|
|||||
| PDB ID: 5G0T InhA in complex with a DNA encoded library hit | ||||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [2] |
| PDB Sequence |
GLLDGKRILV
12 SGIITDSSIA22 FHIARVAQEQ32 GAQLVLTGFD42 RLRLIQRITD52 RLPAKAPLLE 62 LDVQNEEHLA72 SLAGRVTEAI82 GAGNKLDGVV92 HSIGFMPQTG102 MGINPFFDAP 112 YADVSKGIHI122 SAYSYASMAK132 ALLPIMNPGG142 SIVGMDFDPS152 RAMPAYNWMT 162 VAKSALESVN172 RFVAREAGKY182 GVRSNLVAAG192 PIRTLGALGE209 EAGAQIQLLE 219 EGWDQRAPIG229 WNMKDATPVA239 KTVCALLSDW249 LPATTGDIIY259 ADGGAHTQLL 269
|
|||||
|
|
GLY14
2.756
ILE15
3.540
ILE16
3.382
THR17
4.801
SER19
4.859
SER20
2.685
ILE21
2.855
ALA22
4.534
PHE41
3.554
LEU63
3.359
ASP64
2.985
VAL65
3.043
GLN66
4.375
SER94
3.230
ILE95
3.199
|
|||||
| PDB ID: 4TZK Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed WITH 1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE | ||||||
| Method | X-ray diffraction | Resolution | 1.62 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
|
|||||
|
|
SER13
4.871
GLY14
2.102
ILE15
3.035
ILE16
2.435
THR17
4.197
SER19
4.903
SER20
1.791
ILE21
2.051
ALA22
3.871
THR39
4.885
PHE41
2.688
ILE47
4.914
LEU63
2.629
ASP64
2.034
VAL65
2.201
GLN66
2.715
ASN67
4.945
HIS93
4.335
SER94
2.120
ILE95
2.424
GLY96
2.631
|
|||||
| PDB ID: 4U0J Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with 1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE, refined with new ligand restraints | ||||||
| Method | X-ray diffraction | Resolution | 1.62 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:13 or .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:39 or .A:41 or .A:47 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:122 or .A:123 or .A:147 or .A:148 or .A:149 or .A:150 or .A:158 or .A:161 or .A:165 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER13
4.859
GLY14
2.198
ILE15
3.011
ILE16
2.319
THR17
4.182
SER19
4.965
SER20
1.803
ILE21
2.111
ALA22
3.839
THR39
4.910
PHE41
2.439
ILE47
4.911
LEU63
2.603
ASP64
2.003
VAL65
2.184
GLN66
2.707
ASN67
4.898
HIS93
4.420
SER94
2.083
ILE95
2.507
GLY96
2.586
|
|||||
| PDB ID: 4D0S Mtb InhA complex with Pyradizinone compound 14 | ||||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [4] |
| 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 .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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.683
ILE15
3.531
ILE16
3.376
THR17
4.837
SER19
4.871
SER20
2.656
ILE21
2.765
ALA22
4.459
PHE41
3.577
LEU63
3.235
ASP64
2.958
VAL65
3.001
GLN66
4.276
SER94
3.274
|
|||||
| PDB ID: 4UVI Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | ||||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [5] |
| 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 .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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.711
ILE15
3.499
ILE16
3.345
THR17
4.887
SER19
4.924
SER20
2.731
ILE21
2.869
ALA22
4.469
PHE41
3.486
LEU63
3.281
ASP64
2.952
VAL65
3.001
GLN66
4.365
SER94
3.274
ILE95
3.231
|
|||||
| PDB ID: 5G0U InhA in complex with a DNA encoded library hit | ||||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [2] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMGINPFFDA 111 PYADVSKGIH121 ISAYSYASMA131 KALLPIMNPG141 GSIVGMDFDP151 SRAMPAYNWM 161 TVAKSALESV171 NRFVAREAGK181 YGVRSNLVAA191 GPIRTLAMSA201 IVGGALGEEA 211 GAQIQLLEEG221 WDQRAPIGWN231 MKDATPVAKT241 VCALLSDWLP251 ATTGDIIYAD 261 GGAHTQLL
|
|||||
|
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: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:197 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.750
ILE15
3.561
ILE16
3.401
THR17
4.950
SER20
2.713
ILE21
2.862
ALA22
4.515
PHE41
3.502
LEU63
3.260
ASP64
3.034
VAL65
3.129
GLN66
4.271
SER94
3.242
ILE95
3.012
GLY96
3.523
|
|||||
| PDB ID: 5G0S InhA in complex with a DNA encoded library hit | ||||||
| Method | X-ray diffraction | Resolution | 1.74 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 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 .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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.744
ILE15
3.579
ILE16
3.401
THR17
4.902
SER19
4.888
SER20
2.668
ILE21
2.836
ALA22
4.501
PHE41
3.514
LEU63
3.300
ASP64
2.916
VAL65
3.009
GLN66
4.364
SER94
3.256
ILE95
3.173
|
|||||
| PDB ID: 5G0V InhA in complex with a DNA encoded library hit | ||||||
| Method | X-ray diffraction | Resolution | 1.79 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 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 .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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.709
ILE15
3.559
ILE16
3.375
THR17
4.853
SER19
4.918
SER20
2.703
ILE21
2.874
ALA22
4.533
PHE41
3.469
LEU63
3.321
ASP64
2.972
VAL65
3.032
GLN66
4.316
SER94
3.280
|
|||||
| PDB ID: 5G0W InhA in complex with a DNA encoded library hit | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMGINPFFDA 111 PYADVSKGIH121 ISAYSYASMA131 KALLPIMNPG141 GSIVGMDFDP151 SRAMPAYNWM 161 TVAKSALESV171 NRFVAREAGK181 YGVRSNLVAA191 GPIRTLAMSA201 IVGGALGEEA 211 GAQIQLLEEG221 WDQRAPIGWN231 MKDATPVAKT241 VCALLSDWLP251 ATTGDIIYAD 261 GGAHTQLL
|
|||||
|
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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.711
ILE15
3.524
ILE16
3.393
THR17
4.867
SER19
4.953
SER20
2.730
ILE21
2.860
ALA22
4.558
PHE41
3.523
LEU63
3.284
ASP64
3.057
VAL65
3.094
GLN66
4.391
SER94
3.240
ILE95
3.116
|
|||||
| PDB ID: 2X23 crystal structure of M. tuberculosis InhA inhibited by PT70 | ||||||
| Method | X-ray diffraction | Resolution | 1.81 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 .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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.719
ILE15
3.561
ILE16
3.287
THR17
4.812
SER19
4.891
SER20
2.518
ILE21
2.890
ALA22
4.450
PHE41
3.432
LEU63
3.275
ASP64
3.136
VAL65
3.119
GLN66
4.424
SER94
3.119
ILE95
3.206
GLY96
3.272
|
|||||
| PDB ID: 4UVD Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | ||||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [7] |
| 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.773
ILE15
3.560
ILE16
3.441
THR17
4.994
SER19
4.761
SER20
2.621
ILE21
2.841
ALA22
4.452
PHE41
3.474
LEU63
3.265
ASP64
2.888
VAL65
2.989
GLN66
4.178
SER94
3.199
ILE95
3.253
|
|||||
| PDB ID: 4TZT CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS ENOYL REDUCTASE (INHA) COMPLEXED WITH N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL- 5-OXOPYRROLIDINE-3-CARBOXAMIDE | ||||||
| Method | X-ray diffraction | Resolution | 1.86 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:13 or .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:47 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:118 or .A:122 or .A:123 or .A:147 or .A:148 or .A:149 or .A:158 or .A:161 or .A:165 or .A:168 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER13
4.902
GLY14
2.200
ILE15
2.993
ILE16
2.401
THR17
4.325
SER19
4.808
SER20
2.556
ILE21
2.036
ALA22
3.838
PHE41
2.403
ILE47
4.957
LEU63
2.670
ASP64
1.999
VAL65
2.183
GLN66
2.733
ASN67
4.870
HIS93
4.479
SER94
2.527
ILE95
2.564
GLY96
2.597
|
|||||
| PDB ID: 4BQP Mtb InhA complex with Methyl-thiazole compound 7 | ||||||
| Method | X-ray diffraction | Resolution | 1.89 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.678
ILE15
3.505
ILE16
3.389
THR17
4.942
SER19
4.978
SER20
2.731
ILE21
2.855
ALA22
4.479
PHE41
3.468
LEU63
3.213
ASP64
2.962
VAL65
3.043
GLN66
4.351
SER94
3.188
ILE95
2.925
|
|||||
| PDB ID: 4UVH Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | ||||||
| Method | X-ray diffraction | Resolution | 1.89 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 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 .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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.691
ILE15
3.588
ILE16
3.428
THR17
4.821
SER19
4.868
SER20
2.659
ILE21
2.823
ALA22
4.396
PHE41
3.380
LEU63
3.218
ASP64
3.029
VAL65
3.033
GLN66
4.198
SER94
3.264
|
|||||
| PDB ID: 2NSD Enoyl acyl carrier protein reductase InhA in complex with N-(4-methylbenzoyl)-4-benzylpiperidine | ||||||
| Method | X-ray diffraction | Resolution | 1.90 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 .NAD or .NAD2 or .NAD3 or :3NAD;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:195 or .A:196 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.504
ILE15
3.498
ILE16
2.909
SER19
4.795
SER20
2.896
ILE21
2.800
ALA22
4.457
PHE41
3.440
LEU63
3.120
ASP64
3.071
VAL65
2.964
GLN66
4.258
SER94
3.294
ILE95
3.106
GLY96
3.478
PHE97
4.206
|
|||||
| PDB ID: 4U0K Crystal structure of Mycobacterium tuberculosis enoyl reductase complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:13 or .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:39 or .A:41 or .A:47 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:122 or .A:123 or .A:147 or .A:148 or .A:149 or .A:158 or .A:161 or .A:165 or .A:168 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 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
|
SER13
4.905
GLY14
2.070
ILE15
2.973
ILE16
2.445
THR17
4.221
SER19
4.840
SER20
1.821
ILE21
2.060
ALA22
3.815
THR39
4.913
PHE41
2.437
ILE47
4.828
LEU63
2.600
ASP64
2.080
VAL65
2.168
GLN66
2.784
ASN67
4.971
HIS93
4.437
SER94
2.086
ILE95
2.512
GLY96
2.633
|
|||||
| PDB ID: 5OIM InhA (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.661
ILE15
3.545
ILE16
3.446
THR17
4.870
SER19
4.808
SER20
2.675
ILE21
2.825
ALA22
4.526
PHE41
3.408
LEU63
3.269
ASP64
3.026
VAL65
2.988
GLN66
4.313
SER94
3.104
ILE95
3.141
|
|||||
| PDB ID: 4UVG Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | ||||||
| Method | X-ray diffraction | Resolution | 1.92 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 .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
2.685
ILE15
3.523
ILE16
3.436
THR17
4.874
SER19
4.835
SER20
2.718
ILE21
2.867
ALA22
4.489
PHE41
3.484
LEU63
3.256
ASP64
2.919
VAL65
2.975
GLN66
4.305
SER94
3.169
ILE95
3.108
|
|||||
| PDB ID: 4BII How nature bridges the gap: Crystallographic elucidation of pyridomycin binding to InhA | ||||||
| Method | X-ray diffraction | Resolution | 1.95 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 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 .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: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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.724
ILE15
3.649
ILE16
3.241
THR17
4.870
SER19
4.797
SER20
2.687
ILE21
2.816
ALA22
4.473
PHE41
3.484
LEU63
3.533
ASP64
3.051
VAL65
3.207
GLN66
4.143
SER94
3.322
ILE95
3.363
|
|||||
| PDB ID: 4TRN STRUCTURE OF INHA FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED TO NADH | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMGINPFFDA 111 PYADVSKGIH121 ISAYSYASMA131 KALLPIMNPG141 GSIVGMDFDP151 SRAMPAYNWM 161 TVAKSALESV171 NRFVAREAGK181 YGVRSNLVAA191 GPIRTLAMSA201 IVGGALGEEA 211 GAQIQLLEEG221 WDQRAPIGWN231 MKDATPVAKT241 VCALLSDWLP251 ATTGDIIYAD 261 GGAHTQLL
|
|||||
|
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:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.687
ILE15
3.484
ILE16
3.358
THR17
4.994
SER19
4.987
SER20
2.680
ILE21
2.884
ALA22
4.505
PHE41
3.403
LEU63
3.231
ASP64
3.063
VAL65
2.955
GLN66
4.359
SER94
3.182
ILE95
3.072
|
|||||
| PDB ID: 3FNG Crystal structure of InhA bound to triclosan derivative | ||||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [14] |
| 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: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:197 or .A:198; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.760
ILE15
3.569
ILE16
3.368
SER20
2.585
ILE21
2.884
ALA22
4.505
PHE41
3.448
LEU63
3.204
ASP64
2.974
VAL65
3.061
GLN66
4.431
SER94
3.200
ILE95
3.186
GLY96
3.465
PHE97
4.103
|
|||||
| PDB ID: 3FNE Crystal structure of InhA bound to triclosan derivative 17 | ||||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [14] |
| 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: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:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:198; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.692
ILE15
3.617
ILE16
3.369
THR17
4.887
SER20
2.675
ILE21
3.036
ALA22
4.589
PHE41
3.295
LEU63
3.073
ASP64
3.187
VAL65
2.923
GLN66
4.559
SER94
3.263
ILE95
3.144
|
|||||
| PDB ID: 4UVE Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | ||||||
| Method | X-ray diffraction | Resolution | 1.99 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 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.684
ILE15
3.556
ILE16
3.465
THR17
4.955
SER19
4.863
SER20
2.595
ILE21
2.858
ALA22
4.492
PHE41
3.466
LEU63
3.256
ASP64
2.974
VAL65
2.992
GLN66
4.270
SER94
3.266
ILE95
3.212
|
|||||
| PDB ID: 3OEY Crystal structure of InhA_T266E:NADH complex | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [16] |
| 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 GAHEQLL
|
|||||
|
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: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
2.974
ILE15
3.622
ILE16
3.267
SER19
4.942
SER20
2.668
ILE21
2.916
ALA22
4.460
PHE41
3.328
LEU63
3.181
ASP64
3.120
VAL65
2.948
GLN66
4.273
SER94
3.177
ILE95
3.165
|
|||||
| PDB ID: 3OF2 Crystal structure of InhA_T266D:NADH complex | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [16] |
| 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 GAHDQLL
|
|||||
|
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: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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.852
ILE15
3.597
ILE16
3.259
SER20
2.706
ILE21
2.934
ALA22
4.459
PHE41
3.337
LEU63
3.182
ASP64
3.133
VAL65
3.014
GLN66
4.429
SER94
3.221
ILE95
3.107
GLY96
3.464
|
|||||
| PDB ID: 5OIF InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine | ||||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [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 .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: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
|
GLY14
2.731
ILE15
3.659
ILE16
3.361
THR17
4.961
SER19
4.916
SER20
2.684
ILE21
2.824
ALA22
4.514
PHE41
3.397
LEU63
3.230
ASP64
3.014
VAL65
3.030
GLN66
4.251
SER94
3.246
ILE95
3.033
|
|||||
| PDB ID: 4BQR Mtb InhA complex with Methyl-thiazole compound 11 | ||||||
| Method | X-ray diffraction | Resolution | 2.05 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.903
ILE15
3.619
ILE16
3.408
THR17
4.939
SER19
4.833
SER20
2.556
ILE21
2.834
ALA22
4.480
PHE41
3.455
LEU63
3.350
ASP64
2.918
VAL65
3.018
GLN66
4.271
SER94
3.363
ILE95
3.091
|
|||||
| PDB ID: 2X22 crystal structure of M. tuberculosis InhA inhibited by PT70 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 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 .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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.703
ILE15
3.518
ILE16
3.384
THR17
4.977
SER19
4.935
SER20
2.520
ILE21
2.932
ALA22
4.470
PHE41
3.387
LEU63
3.311
ASP64
3.050
VAL65
3.133
GLN66
4.365
SER94
3.172
ILE95
3.050
GLY96
3.272
|
|||||
| PDB ID: 3OEW Crystal structure of wild-type InhA:NADH complex | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [16] |
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;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: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
|
GLY14
2.927
ILE15
3.577
ILE16
3.285
SER20
2.673
ILE21
2.936
ALA22
4.447
PHE41
3.360
LEU63
3.203
ASP64
3.010
VAL65
3.022
GLN66
4.476
SER94
3.289
ILE95
3.138
GLY96
3.435
|
|||||
| PDB ID: 4QXM Crystal structure of the InhA:GSK_SB713 complex | ||||||
| Method | X-ray diffraction | Resolution | 2.20 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 .NAD or .NAD2 or .NAD3 or :3NAD;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:197 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
3.015
ILE15
3.740
ILE16
3.203
SER19
4.988
SER20
2.481
ILE21
3.088
ALA22
4.627
PHE41
3.471
LEU63
3.169
ASP64
2.746
VAL65
2.980
GLN66
4.370
SER94
3.233
ILE95
3.134
GLY96
3.599
|
|||||
| PDB ID: 2B35 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan | ||||||
| Method | X-ray diffraction | Resolution | 2.30 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 GPIRTGAQIQ216 LLEEGWDQRA 226 PIGWNMKDAT236 PVAKTVCALL246 SDWLPATTGD256 IIYADGGAHT266 QLL |
|||||
|
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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.700
ILE15
3.554
ILE16
3.340
THR17
4.907
SER19
4.985
SER20
3.141
ILE21
2.846
ALA22
4.498
PHE41
3.518
LEU63
2.920
ASP64
3.023
VAL65
3.028
GLN66
4.195
SER94
2.981
ILE95
3.035
|
|||||
| PDB ID: 3FNF Crystal structure of InhA bound to triclosan derivative | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [14] |
| 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: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:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.561
ILE15
3.638
ILE16
3.320
SER20
2.682
ILE21
3.090
ALA22
4.424
PHE41
3.347
LEU63
2.996
ASP64
3.140
VAL65
2.934
GLN66
4.351
SER94
3.154
ILE95
2.966
GLY96
3.287
PHE97
4.231
|
|||||
| PDB ID: 4COD 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 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 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 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 .B:14 or .B:15 or .B:16 or .B:17 or .B:20 or .B:21 or .B:22 or .B:41 or .B:63 or .B:64 or .B:65 or .B:66 or .B:94 or .B:95 or .B:96 or .B:97 or .B:122 or .B:147 or .B:148 or .B:149 or .B:161 or .B:165 or .B:191 or .B:192 or .B:193 or .B:194 or .B:196 or .B:197 or .B:198 or .B:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.664
ILE15
3.610
ILE16
3.201
THR17
4.954
SER20
2.686
ILE21
2.734
ALA22
4.301
PHE41
3.445
LEU63
3.143
ASP64
3.024
VAL65
3.062
GLN66
4.337
SER94
3.062
ILE95
2.772
GLY96
3.519
|
|||||
| PDB ID: 7E48 Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [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 .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: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
|
GLY14
2.692
ILE15
3.404
ILE16
3.294
THR17
4.985
SER20
2.612
ILE21
2.962
ALA22
4.475
PHE41
3.435
LEU63
3.299
ASP64
3.013
VAL65
3.100
GLN66
4.309
SER94
3.179
ILE95
2.913
GLY96
3.468
|
|||||
| PDB ID: 5OIT 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 | ||||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | Yes | [11] |
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .B:14 or .B:15 or .B:16 or .B:17 or .B:20 or .B:21 or .B:22 or .B:41 or .B:63 or .B:64 or .B:65 or .B:66 or .B:94 or .B:95 or .B:96 or .B:97 or .B:122 or .B:147 or .B:148 or .B:149 or .B:161 or .B:165 or .B:191 or .B:192 or .B:193 or .B:194 or .B:196 or .B:197 or .B:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.917
ILE15
3.582
ILE16
3.273
THR17
4.775
SER20
2.714
ILE21
2.829
ALA22
4.473
PHE41
3.360
LEU63
3.107
ASP64
2.915
VAL65
3.095
GLN66
4.161
SER94
3.266
ILE95
2.903
GLY96
3.480
|
|||||
| PDB ID: 1P45 Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [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 .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: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
|
GLY14
2.369
ILE15
3.227
ILE16
3.544
THR17
4.624
SER20
2.026
ILE21
2.723
ALA22
3.904
PHE41
3.280
LEU63
3.084
ASP64
3.163
VAL65
3.395
GLN66
4.087
SER94
3.046
ILE95
3.205
GLY96
3.286
|
|||||
| PDB ID: 2B37 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [22] |
| 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 GPIRTLLEEG221 WDQRAPIGWN 231 MKDATPVAKT241 VCALLSDWLP251 ATTGDIIYAD261 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: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:195 or .A:196; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.522
ILE15
3.984
ILE16
3.384
THR17
3.970
SER20
2.750
ILE21
2.982
ALA22
4.349
PHE41
3.637
LEU63
3.055
ASP64
3.175
VAL65
3.134
GLN66
4.385
SER94
2.969
ILE95
2.924
GLY96
3.307
|
|||||
| PDB ID: 1P44 Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data | ||||||
| Method | X-ray diffraction | Resolution | 2.70 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 .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: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:198; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
3.301
ILE15
3.239
ILE16
2.802
THR17
4.994
SER20
2.668
ILE21
2.874
ALA22
4.203
PHE41
3.639
LEU63
3.078
ASP64
3.069
VAL65
2.887
GLN66
4.257
SER94
3.233
ILE95
2.617
GLY96
3.215
|
|||||
| PDB ID: 4D0R Mtb InhA complex with Pyradizinone compound 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [23] |
| 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 .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:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.684
ILE15
3.622
ILE16
3.359
THR17
4.923
SER19
4.972
SER20
2.740
ILE21
2.819
ALA22
4.506
PHE41
3.487
LEU63
3.293
ASP64
2.887
VAL65
3.017
GLN66
4.145
SER94
3.221
ILE95
2.956
|
|||||
| PDB ID: 5OIL InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea | ||||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | Yes | [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 .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: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:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.681
ILE15
3.447
ILE16
3.314
THR17
4.754
SER19
4.820
SER20
2.657
ILE21
2.789
ALA22
4.542
PHE41
3.448
LEU63
3.212
ASP64
3.056
VAL65
3.020
GLN66
4.433
SER94
3.177
ILE95
3.281
GLY96
3.486
|
|||||
| PDB ID: 2B36 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol | ||||||
| Method | X-ray diffraction | Resolution | 2.80 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 .NAD or .NAD2 or .NAD3 or :3NAD;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: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
|
GLY14
2.296
ILE15
3.800
ILE16
3.202
SER20
3.252
ILE21
2.835
ALA22
4.381
PHE41
3.259
LEU63
2.876
ASP64
2.876
VAL65
2.984
GLN66
4.595
SER94
3.208
ILE95
3.052
GLY96
3.347
|
|||||
| PDB ID: 3FNH Crystal structure of InhA bound to triclosan derivative | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [14] |
| 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: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:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.388
ILE15
3.363
ILE16
3.398
SER20
2.212
ILE21
2.808
ALA22
4.470
PHE41
3.156
LEU63
3.037
ASP64
3.353
VAL65
3.270
GLN66
4.325
SER94
3.053
ILE95
2.620
GLY96
3.767
PHE97
3.998
|
|||||
| PDB ID: 5OIN InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide | ||||||
| Method | X-ray diffraction | Resolution | 2.82 Å | Mutation | Yes | [11] |
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
3.032
ILE15
3.710
ILE16
3.426
SER20
2.638
ILE21
2.953
ALA22
4.567
PHE41
3.379
LEU63
3.152
ASP64
2.933
VAL65
3.041
GLN66
4.048
SER94
3.320
ILE95
3.036
GLY96
3.511
PHE97
4.097
|
|||||
| PDB ID: 5JFO Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625 | ||||||
| Method | X-ray diffraction | Resolution | 2.91 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 .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: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
|
GLY14
2.848
ILE15
3.669
ILE16
3.357
THR17
4.747
SER20
2.525
ILE21
3.030
ALA22
4.476
PHE41
3.379
LEU63
3.146
ASP64
2.813
VAL65
2.991
GLN66
4.263
SER94
3.316
ILE95
3.099
GLY96
3.265
|
|||||
| PDB ID: 6SQD Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.72 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 .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: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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.719
ILE15
3.517
ILE16
3.410
THR17
4.920
SER19
4.876
SER20
2.628
ILE21
2.852
ALA22
4.449
PHE41
3.425
LEU63
3.290
ASP64
2.971
VAL65
3.020
GLN66
4.376
SER94
3.176
ILE95
3.168
GLY96
3.305
|
|||||
| PDB ID: 6SQ9 Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [26] |
| 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:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.777
ILE15
3.516
ILE16
3.428
THR17
4.887
SER19
4.890
SER20
2.711
ILE21
2.892
ALA22
4.479
PHE41
3.432
LEU63
3.318
ASP64
2.975
VAL65
3.076
GLN66
4.354
SER94
3.205
ILE95
3.149
|
|||||
| PDB ID: 6SQ7 Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.76 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 .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:158 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.811
ILE15
3.490
ILE16
3.435
THR17
4.991
SER19
4.813
SER20
2.613
ILE21
2.785
ALA22
4.389
PHE41
3.470
LEU63
3.307
ASP64
2.977
VAL65
3.086
GLN66
4.407
SER94
3.671
ILE95
3.132
|
|||||
| PDB ID: 6SQB Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.77 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 .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: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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.745
ILE15
3.519
ILE16
3.412
THR17
4.959
SER19
4.881
SER20
2.595
ILE21
2.848
ALA22
4.440
PHE41
3.460
LEU63
3.300
ASP64
2.952
VAL65
3.035
GLN66
4.322
SER94
3.205
ILE95
3.227
GLY96
3.349
|
|||||
| PDB ID: 6SQ5 Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.84 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 .NAD or .NAD2 or .NAD3 or :3NAD;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:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.619
ILE15
3.508
ILE16
3.461
SER19
4.917
SER20
2.719
ILE21
3.024
ALA22
4.592
PHE41
3.496
LEU63
3.375
ASP64
3.027
VAL65
3.166
GLN66
4.412
SER94
3.246
ILE95
3.161
GLY96
3.410
|
|||||
| PDB ID: 1ENY CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [27] |
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;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: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
|
GLY14
2.746
ILE15
3.507
ILE16
2.882
SER19
4.905
SER20
2.424
ILE21
2.867
ALA22
4.502
PHE41
3.619
LEU63
3.644
ASP64
2.844
VAL65
3.001
GLN66
4.062
SER94
3.187
ILE95
3.163
|
|||||
| PDB ID: 6SQL Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 2.35 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 .NAD or .NAD2 or .NAD3 or :3NAD;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:158 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.819
ILE15
3.550
ILE16
3.288
SER20
2.691
ILE21
3.113
ALA22
4.686
PHE41
3.376
LEU63
3.383
ASP64
3.090
VAL65
3.221
GLN66
4.537
SER94
3.379
ILE95
3.003
GLY96
3.464
|
|||||
| PDB ID: 1ENZ CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [27] |
| PDB Sequence |
AGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHAIGFMPQT101 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: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
|
GLY14
2.165
ILE15
4.165
ILE16
3.161
SER20
3.115
ILE21
2.989
ALA22
4.555
PHE41
3.073
LEU63
3.450
ASP64
2.491
VAL65
3.156
GLN66
4.318
ALA94
3.640
ILE95
3.203
GLY96
3.094
|
|||||
| PDB ID: 1BVR M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE | ||||||
| Method | X-ray diffraction | Resolution | 2.80 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 .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:20 or .A:21 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
|
GLY14
2.911
ILE15
3.613
ILE16
3.229
THR17
4.421
SER20
2.621
ILE21
3.354
PHE41
3.208
LEU63
3.260
ASP64
3.043
VAL65
2.941
GLN66
3.520
SER94
3.589
ILE95
3.585
GLY96
3.530
|
|||||
| PDB ID: 6R9W Crystal structure of InhA in complex with AP-124 inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.75 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 .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:13 or .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:39 or .A:40 or .A:41 or .A:63 or .A:64 or .A:65 or .A:66 or .A:93 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:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER13
4.923
GLY14
2.340
ILE15
3.602
ILE16
2.580
THR17
4.021
SER19
4.812
SER20
1.876
ILE21
2.017
ALA22
3.878
THR39
4.916
GLY40
4.896
PHE41
2.756
LEU63
2.679
ASP64
2.373
VAL65
2.261
GLN66
2.924
HIS93
4.388
SER94
2.215
ILE95
2.512
|
|||||
| PDB ID: 6EP8 InhA Y158F mutant in complex with NADH from Mycobacterium tuberculosis | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [30] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMGINPFFDA 111 PYADVSKGIH121 ISAYSYASMA131 KALLPIMNPG141 GSIVGMDFDP151 SRAMPAFNWM 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: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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.905
ILE15
3.578
ILE16
3.400
THR17
4.998
SER20
2.665
ILE21
2.911
ALA22
4.487
PHE41
3.421
LEU63
3.209
ASP64
3.021
VAL65
2.995
GLN66
4.414
SER94
3.153
ILE95
3.271
GLY96
3.362
|
|||||
| PDB ID: 4R9R Mycobacterium tuberculosis InhA bound to NITD-564 | ||||||
| Method | X-ray diffraction | Resolution | 2.90 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 .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: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
|
GLY14
2.796
ILE15
3.621
ILE16
3.515
THR17
4.915
SER20
2.719
ILE21
3.094
ALA22
4.537
PHE41
3.597
LEU63
3.536
ASP64
3.088
VAL65
2.995
GLN66
4.011
SER94
3.418
ILE95
2.874
GLY96
3.273
|
|||||
| PDB ID: 4R9S Mycobacterium tuberculosis InhA bound to NITD-916 | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [31] |
| 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: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
|
GLY14
2.566
ILE15
3.407
ILE16
3.145
SER20
2.549
ILE21
3.024
ALA22
4.371
PHE41
3.475
LEU63
3.474
ASP64
3.229
VAL65
3.174
GLN66
4.320
SER94
3.241
ILE95
2.684
GLY96
3.621
|
|||||
| PDB ID: 4OHU Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 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 .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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.664
ILE15
3.570
ILE16
3.398
THR17
4.874
SER19
4.857
SER20
2.428
ILE21
2.756
ALA22
4.348
PHE41
3.336
LEU63
3.168
ASP64
2.952
VAL65
2.986
GLN66
4.396
SER94
3.187
ILE95
3.120
GLY96
3.346
|
|||||
| PDB ID: 4OXK Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [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 .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: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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.642
ILE15
3.524
ILE16
3.332
THR17
4.722
SER19
4.846
SER20
2.425
ILE21
2.767
ALA22
4.350
PHE41
3.353
LEU63
3.166
ASP64
2.908
VAL65
2.900
GLN66
4.182
SER94
3.260
ILE95
3.098
|
|||||
| PDB ID: 4OIM Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate | ||||||
| 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 .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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.653
ILE15
3.457
ILE16
3.322
THR17
4.691
SER19
4.685
SER20
2.584
ILE21
2.666
ALA22
4.273
PHE41
3.423
LEU63
3.146
ASP64
2.860
VAL65
3.029
GLN66
4.307
SER94
3.198
ILE95
2.961
GLY96
3.444
|
|||||
| PDB ID: 5UGU Crystal structure of M. tuberculosis InhA inhibited by PT506 | ||||||
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;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:195 or .A:196 or .A:197 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.585
ILE15
3.524
ILE16
3.431
SER19
4.934
SER20
2.623
ILE21
2.825
ALA22
4.484
PHE41
3.356
LEU63
3.325
ASP64
3.105
VAL65
3.141
GLN66
4.455
SER94
3.334
ILE95
2.961
GLY96
3.491
PHE97
4.017
|
|||||
| PDB ID: 5CPB The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU) | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [35] |
| 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 GAQAQLLEEG221 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: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
|
GLY14
3.028
ILE15
3.909
ILE16
3.104
THR17
4.949
SER20
2.811
ILE21
3.151
ALA22
4.555
PHE41
3.559
LEU63
3.078
ASP64
2.717
VAL65
2.969
GLN66
4.261
SER94
3.139
ILE95
3.013
GLY96
3.128
|
|||||
| PDB ID: 5MTR Crystal structure of M. tuberculosis InhA inhibited by PT512 | ||||||
| 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 .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: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:197 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.629
ILE15
3.529
ILE16
3.470
THR17
4.950
SER19
4.960
SER20
2.596
ILE21
2.956
ALA22
4.558
PHE41
3.427
LEU63
3.376
ASP64
2.984
VAL65
3.106
GLN66
4.366
SER94
3.097
ILE95
3.027
GLY96
3.282
PHE97
4.237
|
|||||
| PDB ID: 4OXN Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA | ||||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [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 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 .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: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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.593
ILE15
3.447
ILE16
3.318
THR17
4.532
SER19
4.800
SER20
2.462
ILE21
2.774
ALA22
4.387
PHE41
3.293
LEU63
3.022
ASP64
2.940
VAL65
2.895
GLN66
4.111
SER94
3.362
ILE95
2.995
GLY96
3.325
|
|||||
| PDB ID: 4OYR 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 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 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 .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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.350
ILE15
3.483
ILE16
3.323
THR17
4.888
SER19
4.852
SER20
2.495
ILE21
3.045
ALA22
4.559
PHE41
3.580
LEU63
3.024
ASP64
2.854
VAL65
2.914
GLN66
4.284
SER94
3.362
ILE95
3.021
GLY96
3.299
|
|||||
| PDB ID: 5COQ The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [35] |
| PDB Sequence |
TGLLDGKRIL
11 VSGIITDSSI21 AFHIARVAQE31 QGAQLVLTGF41 DRLRLIQRIT51 DRLPAKAPLL 61 ELDVQNEEHL71 ASLAGRVTEA81 IGAGNKLDGV91 VHSIGFMPQT101 GMGINPFFDA 111 PYADVSKGIH121 ISAYSYASMA131 KALLPIMNPG141 GSIVGMDFDP151 SRAMPAYNWM 161 TVAKSALESV171 NRFVAREAGK181 YGVRSNLVAA191 GPIRTLAMSA201 IAGGEAGAQI 215 QLLEEGWDQR225 APIGWNMKDA235 TPVAKTVCAL245 LSDWLPATTG255 DIIYADGGAH 265 TQLL
|
|||||
|
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: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:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.631
ILE15
3.545
ILE16
3.383
SER20
2.771
ILE21
3.069
ALA22
4.515
PHE41
3.406
LEU63
3.391
ASP64
3.030
VAL65
3.375
GLN66
4.510
SER94
3.149
ILE95
3.090
GLY96
3.294
PHE97
4.033
|
|||||
| PDB ID: 4OXY Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium tuberculosis enoyl-ACP reductase InhA | ||||||
| Method | X-ray diffraction | Resolution | 2.35 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 .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: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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.651
ILE15
3.578
ILE16
3.296
THR17
4.671
SER19
4.953
SER20
2.638
ILE21
2.990
ALA22
4.644
PHE41
3.389
LEU63
3.120
ASP64
2.929
VAL65
2.962
GLN66
4.391
SER94
3.186
ILE95
2.877
GLY96
3.306
|
|||||
| PDB ID: 5CP8 The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [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 .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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.588
ILE15
3.475
ILE16
3.308
THR17
4.940
SER19
4.851
SER20
2.436
ILE21
3.169
ALA22
4.546
PHE41
3.381
LEU63
3.205
ASP64
2.943
VAL65
2.925
GLN66
4.405
SER94
3.270
ILE95
2.769
GLY96
3.241
|
|||||
| PDB ID: 5MTQ Crystal structure of M. tuberculosis InhA inhibited by PT511 | ||||||
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;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:158 or .A:161 or .A:165 or .A:191 or .A:192 or .A:193 or .A:194 or .A:196 or .A:197 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.703
ILE15
3.441
ILE16
3.488
SER20
2.563
ILE21
2.900
ALA22
4.332
PHE41
3.396
LEU63
3.346
ASP64
2.938
VAL65
2.994
GLN66
4.455
SER94
3.362
ILE95
2.912
GLY96
3.453
PHE97
4.195
|
|||||
| PDB ID: 5UGT Crystal structure of M. tuberculosis InhA inhibited by PT504 | ||||||
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;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:197 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.487
ILE15
3.348
ILE16
3.257
SER19
4.920
SER20
2.592
ILE21
2.762
ALA22
4.192
PHE41
3.489
LEU63
3.556
ASP64
3.061
VAL65
3.127
GLN66
4.564
SER94
3.415
ILE95
2.858
GLY96
3.370
PHE97
4.087
|
|||||
| PDB ID: 5UGS Crystal structure of M. tuberculosis InhA inhibited by PT501 | ||||||
| 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 .NAD or .NAD2 or .NAD3 or :3NAD;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: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:197 or .A:198 or .A:199; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY14
2.509
ILE15
3.531
ILE16
3.404
SER20
2.830
ILE21
2.825
ALA22
4.580
PHE41
3.456
LEU63
3.287
ASP64
3.296
VAL65
3.228
GLN66
4.610
SER94
3.249
ILE95
2.866
GLY96
3.325
PHE97
4.119
ILE122
3.663
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | 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 3 | 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 4 | Mtb InhA complex with Pyradizinone compound 14 | ||||
| REF 5 | Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | ||||
| REF 6 | 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 7 | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | ||||
| REF 8 | 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 9 | Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | ||||
| REF 10 | Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamides. Bioorg Med Chem. 2007 Nov 1;15(21):6649-58. | ||||
| REF 11 | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem. 2018 Apr 6;13(7):672-677. | ||||
| REF 12 | Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | ||||
| REF 13 | Pyridomycin bridges the NADH- and substrate-binding pockets of the enoyl reductase InhA. Nat Chem Biol. 2014 Feb;10(2):96-8. | ||||
| REF 14 | Triclosan derivatives: towards potent inhibitors of drug-sensitive and drug-resistant Mycobacterium tuberculosis. ChemMedChem. 2009 Feb;4(2):241-8. | ||||
| REF 15 | Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | ||||
| REF 16 | Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis. Mol Microbiol. 2010 Dec;78(6):1591-605. | ||||
| REF 17 | 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 18 | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan | ||||
| REF 19 | 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 20 | Inhibition of Mycobacterium tuberculosis InhA by 3-nitropropanoic acid. Proteins. 2022 Mar;90(3):898-904. | ||||
| REF 21 | 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 22 | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol | ||||
| REF 23 | Mtb InhA complex with Pyradizinone compound 1 | ||||
| REF 24 | Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol | ||||
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