Enoyl-[acyl-carrier-protein] reductase [NADH]
Mycobacterium tuberculosis
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count | Chain A； UniProt 1–269 Chain B； UniProt 1–269 Chain C； UniProt 1–269 Chain D； UniProt 1–269 | Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 VZI 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide × 4 EDO 1,2-ETHANEDIOL × 3 NA SODIUM ION × 5 ACT ACETATE ION × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 6.8；285 K；14 % PEG 4000 100 mM ADA 100 mM acetate ammonium, pH 6.8, 5 % DMSO | Resolution 1.60 Å R-free 0.177 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 8OTM | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 4BGE Crystal structure of InhA(S94A) mutant in complex with pyridomycin Deposited 2013-03-26 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Mutation：S94A Mutation：S94A Mutation：S94A Mutation：S94A | PYW Pyridomycin × 4 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.25 Å R-free 0.278 |
| 4BGE Crystal structure of InhA(S94A) mutant in complex with pyridomycin Deposited 2013-03-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Mutation：S94A Mutation：S94A | PYW Pyridomycin × 4 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.25 Å R-free 0.278 |
| 4BGE Crystal structure of InhA(S94A) mutant in complex with pyridomycin Deposited 2013-03-26 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Mutation：S94A Mutation：S94A Mutation：S94A Mutation：S94A | PYW Pyridomycin × 4 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.25 Å R-free 0.278 |
| 4BGI Crystal structure of InhA(S94A) mutant in complex with OH-141 Deposited 2013-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
2–269（268 aa）
Chain D
2–269（268 aa）
Chain E
2–269（268 aa）
Chain F
2–269（268 aa）
|
Mutation：S94A Mutation：S94A Mutation：S94A Mutation：S94A | I4I 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide × 1 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.09 Å R-free 0.238 |
| 4BGI Crystal structure of InhA(S94A) mutant in complex with OH-141 Deposited 2013-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
2–269（268 aa）
Chain B
2–269（268 aa）
|
Mutation：S94A Mutation：S94A | I4I 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide × 4 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.09 Å R-free 0.238 |
| 4BGI Crystal structure of InhA(S94A) mutant in complex with OH-141 Deposited 2013-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
2–269（268 aa）
Chain D
2–269（268 aa）
Chain E
2–269（268 aa）
Chain F
2–269（268 aa）
|
Mutation：S94A Mutation：S94A Mutation：S94A Mutation：S94A | I4I 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide × 1 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.09 Å R-free 0.238 |
| 4QXM Crystal structure of the InhA:GSK_SB713 complex Deposited 2014-07-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain C
1–269（269 aa）
Chain E
1–269（269 aa）
Chain G
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 713 N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；0.1 M N-(2-acetamido)iminodiacetic acid, pH 6.8, 6% v/v DMSO, 16% w/v PEG3350, 0.18 M ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.20 Å R-free 0.222 |
| 4TZK Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed WITH 1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE Deposited 2014-07-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 641 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；8% MPD, 50mM NA citrate pH6.5, 100 mM HEPES pH7.5
|
Resolution 1.62 Å R-free 0.151 |
| 4TZT CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS ENOYL REDUCTASE (INHA) COMPLEXED WITH N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL- 5-OXOPYRROLIDINE-3-CARBOXAMIDE Deposited 2014-07-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；10% MPD, 50mM Na Citrate pH 6.5, 100 mM Hepes pH 7.2
|
Resolution 1.86 Å R-free 0.168 |
| 4U0J Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with 1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE, refined with new ligand restraints Deposited 2014-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 566 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；10% MPD, 50mM Na Citrate pH 6.5, Hepes pH 7.0
|
Resolution 1.62 Å R-free 0.166 |
| 4U0K Crystal structure of Mycobacterium tuberculosis enoyl reductase complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide Deposited 2014-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；6% MPD, 50 mM Na Citrate pH 6.5, 100mM Hepes pH 8.0
|
Resolution 1.90 Å R-free 0.173 |
| 5G0S InhA in complex with a DNA encoded library hit Deposited 2016-03-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 EEH N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.2；pH 7.2
|
Resolution 1.74 Å R-free 0.186 |
| 5G0T InhA in complex with a DNA encoded library hit Deposited 2016-03-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 S72 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.2；pH 7.2
|
Resolution 1.54 Å R-free 0.182 |
| 5G0U InhA in complex with a DNA encoded library hit Deposited 2016-03-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 9CV 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.2；PH 7.2
|
Resolution 1.73 Å R-free 0.217 |
| 5G0V InhA in complex with a DNA encoded library hit Deposited 2016-03-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 MG MAGNESIUM ION × 1 JDD N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.2；pH 7.2
|
Resolution 1.79 Å R-free 0.188 |
| 5JFO Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625 Deposited 2016-04-19 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 6KA N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.1 M Sodium malonate, 0.1 M Hepes pH 7.0, 0.5% (v/v) Jeffamine ED-2001 pH 7.0
|
Resolution 2.91 Å R-free 0.231 |
| 5MTQ Crystal structure of M. tuberculosis InhA inhibited by PT511 Deposited 2017-01-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain E
1–269（269 aa）
Chain G
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 XT3 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；2.6 M sodium acetate, pH 7.0
|
Resolution 2.60 Å R-free 0.213 |
| 5MTQ Crystal structure of M. tuberculosis InhA inhibited by PT511 Deposited 2017-01-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain F
1–269（269 aa）
Chain H
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 XT3 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；2.6 M sodium acetate, pH 7.0
|
Resolution 2.60 Å R-free 0.213 |
| 5MTR Crystal structure of M. tuberculosis InhA inhibited by PT512 Deposited 2017-01-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain E
1–269（269 aa）
Chain G
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 XT0 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.6 M sodium acetate, pH 7.0
|
Resolution 2.00 Å R-free 0.234 |
| 5MTR Crystal structure of M. tuberculosis InhA inhibited by PT512 Deposited 2017-01-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain F
1–269（269 aa）
Chain H
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 XT0 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.6 M sodium acetate, pH 7.0
|
Resolution 2.00 Å R-free 0.234 |
| 5OIC InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol Deposited 2017-07-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3–269（267 aa）
|
Mutation：T2A | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 9VQ [4-(pyrazol-1-ylmethyl)phenyl]methanol × 4 ETX 2-ETHOXYETHANOL × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；35-42% Ethoxyethanol and 0.1M Mes pH 6.5 - 6.8.
5% glycerol used as cryoprotectant.
Crystals were soaked to obtain ligand complex.
|
Resolution 1.87 Å R-free 0.182 |
| 5OIF InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine Deposited 2017-07-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Mutation：T2A Mutation：T2A | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 9W5 5-methyl-2-(phenylmethyl)pyrazol-3-amine × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；2.17% MPD, 0.3M Mg(NO3)2, 0.1M Tris pH8 and 20% PEG2K
Cryo - well soln
|
Resolution 2.03 Å R-free 0.222 |
| 5OIL InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea Deposited 2017-07-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Mutation：T2A | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 9VW 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea × 4 ETX 2-ETHOXYETHANOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；35-42% Ethoxyethanol and 0.1M Mes pH 6.5-6.8. 5% glycerol used as cryoprotectant. Crystals were soaked to obtain ligand complex.
|
Resolution 2.76 Å R-free 0.230 |
| 5OIM InhA (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate Deposited 2017-07-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Mutation：T2A | 9VZ ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 ETX 2-ETHOXYETHANOL × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；35-42% Ethoxyethanol and 0.1M Mes pH 6.5-6.8. 5% glycerol used as cryoprotectant. Crystals were soaked to obtain ligand complex.
|
Resolution 1.91 Å R-free 0.180 |
| 5OIN InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide Deposited 2017-07-19 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Mutation：T2A Mutation：T2A Mutation：T2A Mutation：T2A | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 9W2 ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；35-42% Ethoxyethanol and 0.1M Mes pH 6.5-6.8. 5% glycerol used as cryoprotectant. Crystals were soaked to obtain ligand complex.
|
Resolution 2.82 Å R-free 0.186 |
| 5OIO InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine Deposited 2017-07-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3–269（267 aa）
Chain B
3–269（267 aa）
|
Mutation：T2A Mutation：T2A | 9VT 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；35-42% Ethoxyethanol and 0.1M Mes pH 6.5-6.8. 5% glycerol used as cryoprotectant. Crystals were soaked to obtain ligand complex.
|
Resolution 2.74 Å R-free 0.201 |
| 5OIP InhA (T2A mutant) complexed with 1-(Pyridin-3-ylmethyl)-3-(1-(pyrimidin-2-yl)piperidin-4-yl)urea Deposited 2017-07-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3–269（267 aa）
|
Mutation：T2A | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 9WE 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea × 4 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；10% glycerol, 25% 1,2propanediol, 0.1M PO4.
Cryo is well solution
|
Resolution 1.71 Å R-free 0.173 |
| 5OIQ InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one Deposited 2017-07-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3–269（267 aa）
Chain B
3–269（267 aa）
Chain C
3–269（267 aa）
Chain D
3–269（267 aa）
|
Mutation：T2A Mutation：T2A Mutation：T2A Mutation：T2A | 9WB 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.8；293 K；0.5M NaCl, 0.1M NaH2PO4 pH 6.8, 15% w/v PEG2K.
Cryo - well + 20% glycerol
|
Resolution 2.65 Å R-free 0.227 |
| 5OIR InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin-4(1H)-one Deposited 2017-07-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
3–269（267 aa）
|
Mutation：T2A | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 9W8 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one × 4 ETX 2-ETHOXYETHANOL × 16 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；35-42% Ethoxyethanol and 0.1M Mes pH 6.5-6.8. 5% glycerol used as cryoprotectant. Crystals were soaked to obtain ligand complex.
|
Resolution 1.97 Å R-free 0.189 |
| 5OIS InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide Deposited 2017-07-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain B
3–269（267 aa）
Chain D
3–269（267 aa）
Chain F
3–269（267 aa）
Chain H
3–269（267 aa）
|
Mutation：T2A Mutation：T2A Mutation：T2A Mutation：T2A | 9WK 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；10% PEG6K, 0.1M Bicine pH9.
Cryo - well + 25% ethylene glycol
|
Resolution 2.24 Å R-free 0.189 |
| 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 Deposited 2017-07-19 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain B
1–269（269 aa）
Chain D
1–269（269 aa）
Chain F
1–269（269 aa）
Chain H
1–269（269 aa）
|
Mutation：T2A Mutation：T2A Mutation：T2A Mutation：T2A | 9WH 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M Ammonium Sulfate, 30% PEG4K.
Cryo - well + 30% ethylene glycol
|
Resolution 2.58 Å R-free 0.199 |
| 5UGS Crystal structure of M. tuberculosis InhA inhibited by PT501 Deposited 2017-01-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain E
1–269（269 aa）
Chain G
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 XT5 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol × 5 CL CHLORIDE ION × 6 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1 M Tris/HCl, pH 8.0;
2.5 M NaCl
|
Resolution 2.80 Å R-free 0.244 |
| 5UGS Crystal structure of M. tuberculosis InhA inhibited by PT501 Deposited 2017-01-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 XT5 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol × 4 CL CHLORIDE ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1 M Tris/HCl, pH 8.0;
2.5 M NaCl
|
Resolution 2.80 Å R-free 0.244 |
| 5UGT Crystal structure of M. tuberculosis InhA inhibited by PT504 Deposited 2017-01-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain E
1–269（269 aa）
Chain G
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 XTW 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2 M sodium acetate, pH 7.0
|
Resolution 2.60 Å R-free 0.239 |
| 5UGU Crystal structure of M. tuberculosis InhA inhibited by PT506 Deposited 2017-01-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 XTV 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.4 M sodium acetate, pH 7.0
|
Resolution 1.95 Å R-free 0.212 |
| 6EP8 InhA Y158F mutant in complex with NADH from Mycobacterium tuberculosis Deposited 2017-10-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Mutation：Y158F | NA SODIUM ION × 16 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 GOL GLYCEROL × 24 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；287 K；Thrombin cleaved InhA at 10 mg/ml with 3 to 10 mM of NADH was crystallized in a 24-well crystal plate, Combiclover Junior (Jena Bioscience). The best crystals appeared in drops of 2 ul of enzyme solution, 1 ul of the reservoir solution and 1 ul of distilled water. The reservoir solution contained 100 mM HEPES/NaOH pH 7.5, 50 mM sodium citrate pH 6.5, 7-9 % 2-methyl-2,4-pentanediol. Crystals appeared typically within two to three weeks in this condition.
|
Resolution 1.80 Å R-free 0.175 |
| 6GH1 HLA-E*01:03 in complex with Mtb44 Deposited 2018-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain Q
53–61（9 aa）
|
Not recorded | SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.5 K；2.4 M Ammonium Sulphate, 0.1 M MES, pH 6
|
Resolution 2.10 Å R-free 0.229 |
| 6GH1 HLA-E*01:03 in complex with Mtb44 Deposited 2018-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain Z
53–61（9 aa）
|
Not recorded | SO4 SULFATE ION × 2 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.5 K；2.4 M Ammonium Sulphate, 0.1 M MES, pH 6
|
Resolution 2.10 Å R-free 0.229 |
| 6GH1 HLA-E*01:03 in complex with Mtb44 Deposited 2018-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain P
53–61（9 aa）
|
Not recorded | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.5 K；2.4 M Ammonium Sulphate, 0.1 M MES, pH 6
|
Resolution 2.10 Å R-free 0.229 |
| 6GH1 HLA-E*01:03 in complex with Mtb44 Deposited 2018-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain R
53–61（9 aa）
|
Not recorded | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293.5 K；2.4 M Ammonium Sulphate, 0.1 M MES, pH 6
|
Resolution 2.10 Å R-free 0.229 |
| 6R9W Crystal structure of InhA in complex with AP-124 inhibitor Deposited 2019-04-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Not recorded | JVZ (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol × 2 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292.15 K；17% w/v PEG 4000, 0.1 M ADA pH 6.8, 6 mM DMSO, 0.1 M ammonium acetate, 1% glycerol, 4.5 mM NAD
|
Resolution 1.75 Å R-free 0.227 |
| 6R9W Crystal structure of InhA in complex with AP-124 inhibitor Deposited 2019-04-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292.15 K；17% w/v PEG 4000, 0.1 M ADA pH 6.8, 6 mM DMSO, 0.1 M ammonium acetate, 1% glycerol, 4.5 mM NAD
|
Resolution 1.75 Å R-free 0.227 |
| 6SQ5 Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid Deposited 2019-09-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 LRW (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.1 M HEPES pH 7.0
0.1 M sodium acetate
25-30% PEG 400
|
Resolution 1.84 Å R-free 0.182 |
| 6SQ7 Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid Deposited 2019-09-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 9FN 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.1 M HEPES pH 7.0
0.1 M sodium acetate
25-30% PEG 400
|
Resolution 1.76 Å R-free 0.164 |
| 6SQ9 Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid Deposited 2019-09-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 BZJ 3-hydroxynaphthalene-2-carboxylic acid × 4 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.1 M HEPES pH 7.0
0.1 M sodium acetate
25-30% PEG 400
|
Resolution 1.75 Å R-free 0.179 |
| 6SQB Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid Deposited 2019-09-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 LSQ 3-(3-chlorophenyl)propanoic acid × 4 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.1 M HEPES pH 7.0
0.1 M sodium acetate
25-30% PEG 400
|
Resolution 1.77 Å R-free 0.174 |
| 6SQD Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic acid Deposited 2019-09-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 LT8 2-pyrazol-1-ylbenzoic acid × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.1 M HEPES pH 7.0
0.1 M sodium acetate
25-30% PEG 400
|
Resolution 1.72 Å R-free 0.180 |
| 6SQL Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide Deposited 2019-09-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 LTK ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.1 M HEPES pH 7.0
0.1 M sodium acetate
25-30% PEG 400
|
Resolution 2.35 Å R-free 0.204 |
| 6ZKW Crystal structure of InhA:01 TCR in complex with HLA-E bound to InhA (53-61) Deposited 2020-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
53–61（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；0.1 M TRIS pH 8.5, 25 % (w/v) PEG 4000, 15 % Glycerol
|
Resolution 2.26 Å R-free 0.287 |
| 6ZKX Crystal structure of InhA:01 TCR in complex with HLA-E (Y84C) bound to InhA (53-61 GCG) Deposited 2020-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
53–64（12 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；0.1 M Tris pH 8.5, 25% (w/v) PEG 4000, 15% Glycerol
|
Resolution 2.17 Å R-free 0.244 |
| 6ZKY Crystal structure of InhA:01 TCR in complex with HLA-E (S147C) bound to InhA (53-61 H3C) Deposited 2020-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
53–61（9 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；0.1 M Sodium chloride, 0.1 M BIS-TRIS pH 6.5, 1.5 M Ammonium sulfate
|
Resolution 2.65 Å R-free 0.273 |
| 7E48 Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor Deposited 2021-02-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 3NP 3-NITROPROPANOIC ACID × 4 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 8.5；293 K；Purified protein incubated with NADH and 3NP in 5% (w/v) ethanol, 5% (w/v) MPD, 200mM sodium chloride, 100mM Tris-HCl pH 8.5
|
Resolution 2.50 Å R-free 0.220 |
| 8OTL structure of InhA from Mycobacterium tuberculosis in complex with 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)-2-phenoxyphenol Deposited 2023-04-21 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.8；285 K；14 % PEG 4000
100 mM ADA
100 mM acetate ammonium, pH 6.8,
5 % DMSO
|
Resolution 2.11 Å R-free 0.237 |
| 8OTL structure of InhA from Mycobacterium tuberculosis in complex with 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)-2-phenoxyphenol Deposited 2023-04-21 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 2 VZE 5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.8；285 K；14 % PEG 4000
100 mM ADA
100 mM acetate ammonium, pH 6.8,
5 % DMSO
|
Resolution 2.11 Å R-free 0.237 |
| 8OTN structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one Deposited 2023-04-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 VZR 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；293 K；14 % PEG 4000
100 mM ADA
100 mM ammonium acetate
5 % DMSO
pH 6.8
|
Resolution 1.96 Å R-free 0.233 |
| 9RJG Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin (compound 1) Deposited 2025-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Not recorded | PYW Pyridomycin × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.1；293 K；InhA at 4-8 mg/ml
30% (v/v) PEG 300
0.1 M MES
|
Resolution 1.71 Å R-free 0.194 |
| 9RJG Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin (compound 1) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Not recorded | PYW Pyridomycin × 4 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.1；293 K；InhA at 4-8 mg/ml
30% (v/v) PEG 300
0.1 M MES
|
Resolution 1.71 Å R-free 0.194 |
| 9RJH Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV26a (compound 4) Deposited 2025-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Not recorded | A1JGW ~{N}-[(5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2-oxidanyl-benzamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；Inh4 4-8 mg/ml
30% PEG 550 MME
0.1 M NaCl
0.1 M Bicine
|
Resolution 1.71 Å R-free 0.198 |
| 9RJH Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV26a (compound 4) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Not recorded | A1JGW ~{N}-[(5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2-oxidanyl-benzamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；Inh4 4-8 mg/ml
30% PEG 550 MME
0.1 M NaCl
0.1 M Bicine
|
Resolution 1.71 Å R-free 0.198 |
| 9RJI Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV29a (compound 5) Deposited 2025-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Not recorded | A1JG1 ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-oxidanyl-pyridine-3-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；30% PEG 550 MME
0.1 M NaCl
0.1 M Bicine
|
Resolution 1.77 Å R-free 0.235 |
| 9RJI Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV29a (compound 5) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Not recorded | A1JG1 ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-oxidanyl-pyridine-3-carboxamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；30% PEG 550 MME
0.1 M NaCl
0.1 M Bicine
|
Resolution 1.77 Å R-free 0.235 |
| 9RJJ Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV37a (compound 9) Deposited 2025-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Not recorded | A1JG0 ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2,3-bis(oxidanyl)benzamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；30% PEG 550 MME
0.1 M NaCl
0.1 M Bicine
|
Resolution 2.08 Å R-free 0.218 |
| 9RJJ Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV37a (compound 9) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Not recorded | A1JG0 ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2,3-bis(oxidanyl)benzamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；30% PEG 550 MME
0.1 M NaCl
0.1 M Bicine
|
Resolution 2.08 Å R-free 0.218 |
| 9RJK Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV41a (compound 11) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | A1JG3 ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-fluoranyl-2-oxidanyl-benzamide × 4 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% (v/v) PEG 300
0.1 M MES
|
Resolution 1.66 Å R-free 0.205 |
| 9RJL Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV35a (compound 12) Deposited 2025-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Not recorded | A1JGY ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-chloranyl-3-oxidanyl-pyridine-2-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；298 K；0.1 M NaCl
0.1 M Bicine
30 % PEGMME 550
|
Resolution 1.70 Å R-free 0.216 |
| 9RJL Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV35a (compound 12) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Not recorded | A1JGY ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-chloranyl-3-oxidanyl-pyridine-2-carboxamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；298 K；0.1 M NaCl
0.1 M Bicine
30 % PEGMME 550
|
Resolution 1.70 Å R-free 0.216 |
| 9RJM Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative EP196 (compound 13) Deposited 2025-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
|
Not recorded | A1JGX ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-fluoranyl-3-oxidanyl-pyridine-2-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；293 K；0.1 MES
0.1 MgCl2
30 % PEG 400
|
Resolution 1.99 Å R-free 0.227 |
| 9RJM Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative EP196 (compound 13) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
Chain E
1–269（269 aa）
Chain F
1–269（269 aa）
|
Not recorded | A1JGX ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-fluoranyl-3-oxidanyl-pyridine-2-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；293 K；0.1 MES
0.1 MgCl2
30 % PEG 400
|
Resolution 1.99 Å R-free 0.227 |
| 9RJN Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV32a (compound 14) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | A1JGZ ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-oxidanyl-pyrazine-2-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 MES
30% PEG 400
|
Resolution 2.50 Å R-free 0.250 |
| 9RJP Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV25a (compound 15) Deposited 2025-06-12 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–269（269 aa）
Chain B
1–269（269 aa）
Chain C
1–269（269 aa）
Chain D
1–269（269 aa）
|
Not recorded | A1JG2 ~{N}-[(5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES
30 % PEG 300
|
Resolution 2.15 Å R-free 0.232 |
52 other PDB entries and 70 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | INHA_MYCTU |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 3–271； UniProt 1–269 Author chain B； PDBConstruct 3–271； UniProt 1–269 Author chain C； PDBConstruct 3–271； UniProt 1–269 Author chain D； PDBConstruct 3–271； UniProt 1–269 |
