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 | 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 |
| 2 | Protein homooligomer Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count | Chain C； UniProt 1–269 Chain D； UniProt 1–269 Chain E； UniProt 1–269 Chain F； UniProt 1–269 | 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 |
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 9RJL | 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 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 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 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 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 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 | 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 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 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 |
| 8OTM structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide 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 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 |
| 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 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 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 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 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 |
| 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 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 69 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 4–272； UniProt 1–269 Author chain B； PDBConstruct 4–272； UniProt 1–269 Author chain C； PDBConstruct 4–272； UniProt 1–269 Author chain D； PDBConstruct 4–272； UniProt 1–269 Author chain E； PDBConstruct 4–272； UniProt 1–269 Author chain F； PDBConstruct 4–272； UniProt 1–269 |
