5ois

InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide

Method: X-RAY DIFFRACTION D_max: 94.3 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

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 B； UniProt 3–269 Chain D； UniProt 3–269 Chain F； UniProt 3–269 Chain H； UniProt 3–269	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

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 5OIS	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 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 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 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 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 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 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 construct 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 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
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 construct 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 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） 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 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） 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 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） 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 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） 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 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 B； PDBConstruct 3–269； UniProt 3–269 Author chain D； PDBConstruct 3–269； UniProt 3–269 Author chain F； PDBConstruct 3–269； UniProt 3–269 Author chain H； PDBConstruct 3–269； UniProt 3–269

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	5ois
Deposition date deposition_date	2017-07-19
Structure title title	InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide
Keywords keywords	Inhibitor, complex, fragment based drug discovery, tuberculosis, OXIDOREDUCTASE; OXIDOREDUCTASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	29.66 Å
Radius of gyration Rg (electron density) rg_electron	28.64 Å
Forward intensity I(0) i0	219079000.00
Molecular weight molecular_weight	117600.0 kDa
Excluded volume excluded_volume	146980 Å³
Envelope volume envelope_volume	170090 Å³
Hydration-shell volume shell_volume	46754 Å³
Envelope diameter envelope_diameter	98.2 Å
Shell Rg shell_rg	37.99 Å
Envelope Rg envelope_rg	28.99 Å
Shape Rg shape_rg	28.63 Å
Total Rg total_rg	29.45 Å
Total atoms total_atoms	8256
Residues n_residues	1072
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	94.3 Å
Rg (real space) rg_real	29.50 Å
Rg uncertainty (real space) rg_real_error	0.46 Å
I(0) (real space) i0_real	2.1910e+08
I(0) uncertainty (real space) i0_real_error	2.9210e+06
Rg (reciprocal space) rg_reciprocal	29.57 Å
I(0) (reciprocal space) i0_reciprocal	219100000.0000
Solution quality estimate total_estimate	0.8907
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	37.4 Å
Skewness Skewness skewness	0.186
Kurtosis Kurtosis kurtosis	-0.397
Angular range angular_range	— – 0.2650 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	110900000.0000
Real-space data points n_real_points	54
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.876; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.963

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Enoyl-[acyl-carrier-protein] reductase [NADH]
Molecular weight formula_weight	28524.8 kDa
EC 编号 ec_number	1.3.1.9
Mutation mutation	T2A
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B,D,F,H
Atom count atom_count	8720

MAGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

来源 Source

来源生物 organism	Mycobacterium tuberculosis
NCBI Class编号 ncbi_taxonomy_id	83332
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
Molecular weight formula_weight	372.8 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 non-polymer

Description description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Molecular weight formula_weight	663.4 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	464

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7. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (8 domains)

Domain ID domain_id	d5oisb1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
Superfamily Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
Family Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

Domain ID domain_id	d5oisb2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

Domain ID domain_id	d5oisd1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
Superfamily Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
Family Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

Domain ID domain_id	d5oisd2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

Domain ID domain_id	d5oisf1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
Superfamily Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
Family Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

Domain ID domain_id	d5oisf2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

Domain ID domain_id	d5oish1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
Superfamily Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
Family Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

Domain ID domain_id	d5oish2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

CATH v4.4 (4 domains)

Domain ID domain_id	5oisB00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

Domain ID domain_id	5oisD00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

Domain ID domain_id	5oisF00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

Domain ID domain_id	5oisH00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

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8. Citations (1)

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Unit-cell length a length_a	105.540 Å
Unit-cell length b length_b	103.510 Å
Unit-cell length c length_c	177.220 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	16

Space group space_group	P 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	2.240 Å
Low-resolution limit resolution_low	41.530 Å
R factor r_factor	0.1720
R_work r_work	0.1710
R_free r_free	0.1890

fit	/app/data/saxs_computation/oi/5ois/5ois.fit
pddf	/app/data/pr_computation/oi/5ois/5ois.pr.out
profile	/app/data/saxs_computation/oi/5ois/5ois.dat