1p44

Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data

Method: X-RAY DIFFRACTION D_max: 142.3 Å Quality: REASONABLE

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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 A； UniProt 1–269 Chain B； UniProt 1–269	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE × 4	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；100 mM ADA, 150 mM ammonium acetate, 12% PEG 3350, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.70 Å R-free 0.288
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	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；100 mM ADA, 150 mM ammonium acetate, 12% PEG 3350, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.70 Å R-free 0.288

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 1P44	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1BVR M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE Deposited 1998-09-17	Different construct 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）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.8；10% PEG-4000, 6% DMSO, 100 MM AMMONIUM ACETATE, AND 100 MM ADA, PH 6.8	Resolution 2.80 Å R-free 0.344
1BVR M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE Deposited 1998-09-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–269（268 aa） Chain B 2–269（268 aa）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2 THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.8；10% PEG-4000, 6% DMSO, 100 MM AMMONIUM ACETATE, AND 100 MM ADA, PH 6.8	Resolution 2.80 Å R-free 0.344
1BVR M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE Deposited 1998-09-17	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 2–269（268 aa） Chain B 2–269（268 aa）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.8；10% PEG-4000, 6% DMSO, 100 MM AMMONIUM ACETATE, AND 100 MM ADA, PH 6.8	Resolution 2.80 Å R-free 0.344
1ENY CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS Deposited 1995-01-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 3–269（267 aa）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å
1ENY CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS Deposited 1995-01-27	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 3–269（267 aa）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å
1ENZ CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS Deposited 1995-01-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 3–269（267 aa）	Mutation：S94A	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å
1ENZ CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS Deposited 1995-01-27	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 3–269（267 aa）	Mutation：S94A	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å
1P45 Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data Deposited 2003-04-21	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 TCL TRICLOSAN × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；100 mM Tris, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.60 Å R-free 0.290
1ZID LONG FATTY ACID CHAIN ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH AN ISONICOTINIC-ACYL-NADH INHIBITOR Deposited 1997-03-25	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	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；12% MPD, 4% DMSO, 50MM NACITRATE, 100 MM HEPES, PH 7.5	Resolution 2.70 Å R-free 0.297
2AQ8 Crystal structure of wild-type of Enoyl-ACP(CoA) reductase from Mycobacterium tuberculosis in complex with NADH. Deposited 2005-08-17	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	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4 LYS LYSINE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.05 M Sodium citrate, 0.05 M Hepes, 8-15% 2-Methyl-2-4-pentanediol (MPD), pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.92 Å R-free 0.213
2AQH Crystal structure of Isoniazid-resistant I21V Enoyl-ACP(CoA) reductase mutant enzyme from Mycobacterium tuberculosis in complex with NADH Deposited 2005-08-18	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）	Mutation：I21V	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.05M Sodium citrate, 0.05M Hepes, 8-15% 2-Methyl-2-4-pentanediol (MPD), pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.01 Å R-free 0.227
2AQI Crystal structure of Isoniazid-resistant I47T Enoyl-ACP(CoA) reductase mutant enzyme from Mycobacterium tuberculosis in complex with NADH Deposited 2005-08-18	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）	Mutation：I47T	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.05M Sodium citrate, 0.05M Hepes, 8-15% 2-Methyl-2-4-pentanediol (MPD), pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.20 Å R-free 0.213
2AQK Crystal structure of Isoniazid-resistant S94A Enoyl-ACP(CoA) reductase mutant enzyme from Mycobacterium tuberculosis in complex with NADH Deposited 2005-08-18	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）	Mutation：S94A	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.05M Sodium citrate, 0.05M Hepes, 8-15% 2-Methyl-2-4-pentanediol (MPD), pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.242
2B35 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan Deposited 2005-09-19	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）	Not recorded	TCL TRICLOSAN × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；295 K；PEG 4000, DMSO, ammonium acetate, NAD+, ADA, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.30 Å R-free 0.334
2B35 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan Deposited 2005-09-19	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	TCL TRICLOSAN × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；295 K；PEG 4000, DMSO, ammonium acetate, NAD+, ADA, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.30 Å R-free 0.334
2B36 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol Deposited 2005-09-19	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）	Not recorded	5PP 5-PENTYL-2-PHENOXYPHENOL × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；295 K；PEG 4000, DMSO, ammonium acetate, NAD+, ADA , pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.80 Å R-free 0.295
2B36 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol Deposited 2005-09-19	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	5PP 5-PENTYL-2-PHENOXYPHENOL × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；295 K；PEG 4000, DMSO, ammonium acetate, NAD+, ADA , pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.80 Å R-free 0.295
2B37 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol Deposited 2005-09-19	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 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, HANGING DROP；pH 6.8；295 K；PEG 4000, DMSO, ammonium acetate, NAD+, ADA , pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.60 Å R-free 0.294
2B37 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol Deposited 2005-09-19	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 8PS 5-OCTYL-2-PHENOXYPHENOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；295 K；PEG 4000, DMSO, ammonium acetate, NAD+, ADA , pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.60 Å R-free 0.294
2H9I Mycobacterium tuberculosis InhA bound with ETH-NAD adduct Deposited 2006-06-09	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）	Not recorded	EAD {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；289 K；12% MDP, 4% DMSO, 0.1M Hepes, 0.025M Sodium Citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 2.20 Å R-free 0.261
2IDZ Crystal structure of wild type Enoyl-ACP(CoA) reductase from Mycobacterium tuberculosis in complex with NADH-INH Deposited 2006-09-15	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 2–269（268 aa）	Not recorded	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.05M SODIUM CITRATE, 0.05M HEPES, 8-15% 2-METHYL-2-4-PENTANEDIOL (MPD), PH 7.2, TEMPERATURE 293K , VAPOR DIFFUSION, HANGING DROP	Resolution 2.00 Å R-free 0.226
2IE0 Crystal Structure of Isoniazid-resistant I21V Enoyl-ACP(COA) Reductase Mutant Enzyme From MYCOBACTERIUM TUBERCULOSIS in Complex with NADH-INH Deposited 2006-09-15	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 2–269（268 aa）	Mutation：i21v	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.05M SODIUM CITRATE, 0.05M HEPES, 8-15% 2-METHYL-2-4-PENTANEDIOL (MPD), PH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.20 Å R-free 0.237
2IEB Crystal Structure of Isoniazid-resistant S94A ENOYL-ACP(COA) Reductase Mutant Enzyme from MYCOBACTERIUM TUBERCULOSIS in Complex with NADH-INH Deposited 2006-09-18	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 2–269（268 aa）	Mutation：S94A	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；0.05 M SODIUM CITRATE, 0.05 M HEPES, 8-15% 2-METHYL-2-4-PENTANEDIOL (MPD), PH 7.2., VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.20 Å R-free 0.240
2IED CRYSTAL STRUCTURE of ISONIAZID-RESISTANT S94A ENOYL-ACP(COA) REDUCTASE MUTANT ENZYME FROM MYCOBACTERIUM TUBERCULOSIS UNCOMPLEXED Deposited 2006-09-18	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 2–269（268 aa） Chain B 2–269（268 aa） Chain C 2–269（268 aa） Chain D 2–269（268 aa）	Mutation：S94A Mutation：S94A Mutation：S94A Mutation：S94A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；100 mM sodium citrate, pH 5.6, 200 mM ammonium acetate and 20-30% of the PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.14 Å R-free 0.255
2NSD Enoyl acyl carrier protein reductase InhA in complex with N-(4-methylbenzoyl)-4-benzylpiperidine Deposited 2006-11-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–269（269 aa）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 1 4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；8% MPD, 50mM Sodium citrate pH 6.5, 100mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.259
2NSD Enoyl acyl carrier protein reductase InhA in complex with N-(4-methylbenzoyl)-4-benzylpiperidine Deposited 2006-11-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–269（269 aa）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 1 4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；8% MPD, 50mM Sodium citrate pH 6.5, 100mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.259
2NTJ Mycobacterium tuberculosis InhA bound with PTH-NAD adduct Deposited 2006-11-07	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：D2A Mutation：D2A	P1H {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}M ETHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；289 K；12% MDP, 4% DMSO, 0.1M Hepes, 0.025M Sodium Citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 2.50 Å R-free 0.268
2NV6 Mycobacterium tuberculosis InhA (S94A) bound with INH-NAD adduct Deposited 2006-11-10	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 2–269（268 aa）	Mutation：D2A, S94A	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；289 K；12% MPD, 4% DMSO, 0.1 M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K	Resolution 1.90 Å R-free 0.228
2PR2 Structure of Mycobacterium tuberculosis enoyl-ACP reductase with bound INH-NADP. Deposited 2007-05-03	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	DG1 (4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 9；291 K；Cocrystallization with Inh-NADP at 4.8 mM 20 25% of 2-methyl-2,4-pentanediol, 100 mM Bicine pH 9.0., Vapour diffusion under oil, temperature 291K, VAPOR DIFFUSION	Resolution 2.50 Å R-free 0.217
2X22 crystal structure of M. tuberculosis InhA inhibited by PT70 Deposited 2010-01-10	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）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 TCU 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL × 4 DMS DIMETHYL SULFOXIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions 12-16% (W/V) PEG4000, 1% DMSO, 100MM ADA PH 6.8, 250MM AMMONIUM ACETATE	Resolution 2.10 Å R-free 0.216
2X23 crystal structure of M. tuberculosis InhA inhibited by PT70 Deposited 2010-01-10	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 TCU 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL × 4 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions 12-16% (W/V) PEG 4000, 1% DMSO, 250MM AMMONIUM ACETATE, 100MM ADA PH 6.8	Resolution 1.81 Å R-free 0.203
3FNE Crystal structure of InhA bound to triclosan derivative 17 Deposited 2008-12-24	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 8PC 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；20% PEG 3350, 6% DMSO, 0.1 m N-(2-acetamido)iminodiacetic acid pH 6.8, 0.08 m NH4OAc, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.98 Å R-free 0.253
3FNF Crystal structure of InhA bound to triclosan derivative Deposited 2008-12-24	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 JPM 5-benzyl-2-(2,4-dichlorophenoxy)phenol × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；293 K；20% PEG 3350, 6% DMSO, 0.1M ADA pH 6.8, and 0.08 M ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.260
3FNG Crystal structure of InhA bound to triclosan derivative Deposited 2008-12-24	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 JPL 5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 12% MPD, and 4% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.97 Å R-free 0.253
3FNH Crystal structure of InhA bound to triclosan derivative Deposited 2008-12-24	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 JPJ 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 12% MPD, and 4% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.80 Å R-free 0.268
3OEW Crystal structure of wild-type InhA:NADH complex Deposited 2010-08-13	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 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；291 K；100 mM Hepes 7.2, 50 mM sodium citrate 6.5, 8-12% MPD, 4% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.20 Å R-free 0.209
3OEY Crystal structure of InhA_T266E:NADH complex Deposited 2010-08-13	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：T266E	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；291 K；100 mM Hepes 7.2, 50 mM sodium citrate 6.5, 8-12% MPD, 4% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.00 Å R-free 0.214
3OF2 Crystal structure of InhA_T266D:NADH complex Deposited 2010-08-13	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：T266D	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；291 K；100 mM Hepes 7.2, 50 mM sodium citrate 6.5, 8-12% MPD, 4% DMSO , VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.00 Å R-free 0.203
4BII How nature bridges the gap: Crystallographic elucidation of pyridomycin binding to InhA Deposited 2013-04-10	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 × 3 PYW Pyridomycin × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.95 Å R-free 0.205
4BQP Mtb InhA complex with Methyl-thiazole compound 7 Deposited 2013-05-31	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 NA SODIUM ION × 2 VMY (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.89 Å R-free 0.233
4BQP Mtb InhA complex with Methyl-thiazole compound 7 Deposited 2013-05-31	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 VMY (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.89 Å R-free 0.233
4BQP Mtb InhA complex with Methyl-thiazole compound 7 Deposited 2013-05-31	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）	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 VMY (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.89 Å R-free 0.233
4BQR Mtb InhA complex with Methyl-thiazole compound 11 Deposited 2013-05-31	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 IBH (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.05 Å R-free 0.232
4COD Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA Deposited 2014-01-28	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）	Not recorded	KV1 N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；10% PEG 8K, 0.1M TRIS PH8.5 25% ETHYLENE GLYCOL USED AS CRYO.	Resolution 2.40 Å R-free 0.206
4DQU Mycobacterium tuberculosis InhA-D148G mutant in complex with NADH Deposited 2012-02-16	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：D148G	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 9；291 K；8% (v/v) MPD and 0.1 M Bicine, pH 9, VAPOR DIFFUSION, temperature 291K	Resolution 2.45 Å R-free 0.254
4DRE Mycobacterium tuberculosis InhA in complex with NADH Deposited 2012-02-17	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	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；291 K；10% (v/v) MPD and 0.1 M TRIS, pH 8, VAPOR DIFFUSION, temperature 291K	Resolution 2.40 Å R-free 0.249
4DRE Mycobacterium tuberculosis InhA in complex with NADH Deposited 2012-02-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–269（269 aa）	Not recorded	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；291 K；10% (v/v) MPD and 0.1 M TRIS, pH 8, VAPOR DIFFUSION, temperature 291K	Resolution 2.40 Å R-free 0.249
4DRE Mycobacterium tuberculosis InhA in complex with NADH Deposited 2012-02-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–269（269 aa）	Not recorded	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；291 K；10% (v/v) MPD and 0.1 M TRIS, pH 8, VAPOR DIFFUSION, temperature 291K	Resolution 2.40 Å R-free 0.249
4DTI Mycobacterium tuberculosis InhA-S94A mutant in complex with NADH Deposited 2012-02-21	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）	Mutation：S94A	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；291 K；8% (v/v) MPD, 50mM Sodium Citrate, pH 6.5 and 0.1 M Hepes, VAPOR DIFFUSION, temperature 291K	Resolution 1.90 Å R-free 0.212
4OHU Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 Deposited 2014-01-18	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 2TK 2-(2-bromophenoxy)-5-hexylphenol × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；298 K；100 mM Bis-tris, 200 mM NaCl, 14% PEG 3350, 4% DMSO, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.60 Å R-free 0.188
4OIM Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate Deposited 2014-01-20	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 JUS 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL × 4 ACT ACETATE ION × 44	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；2.4 M sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.85 Å R-free 0.198
4OXK Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer Deposited 2014-02-05	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 1S5 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium × 4 2NV 3,6,9,12,15-pentaoxaoctadecan-17-amine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；100 mM HEPES pH 8.0, 32% Jeffamine ED-2001 pH 7.0	Resolution 1.84 Å R-free 0.177
4OXN Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA Deposited 2014-02-05	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 1S5 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium × 4 CL CHLORIDE ION × 4 2NV 3,6,9,12,15-pentaoxaoctadecan-17-amine × 16 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；100 mM HEPES pH 8.0, 32% Jeffamine ED-2001 pH 7.0	Resolution 2.29 Å R-free 0.205
4OXY Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium tuberculosis enoyl-ACP reductase InhA Deposited 2014-02-09	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 1TN 5-hexyl-2-(2-nitrophenoxy)phenol × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；250 mM ammonium acetate, 14% PEG 4000, 6% DMSO	Resolution 2.35 Å R-free 0.220
4OYR Competition of the small inhibitor PT91 with large fatty acyl substrate of the Mycobacterium tuberculosis enoyl-ACP reductase InhA by induced substrate-binding loop refolding Deposited 2014-02-13	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 1US 2-(2-chloranylphenoxy)-5-hexyl-phenol × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；100 mM ADA, 200 mM ammonium acetate, 16% PEG 4000, 6% DMSO	Resolution 2.30 Å R-free 0.244

43 other PDB entries and 55 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 1–269； UniProt 1–269 Author chain B； PDBConstruct 1–269； UniProt 1–269 Author chain C； PDBConstruct 1–269； UniProt 1–269 Author chain D； PDBConstruct 1–269； UniProt 1–269 Author chain E； PDBConstruct 1–269； UniProt 1–269 Author chain F； PDBConstruct 1–269； UniProt 1–269

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	1p44
Deposition date deposition_date	2003-04-21
Structure title title	Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data
Keywords keywords	;InhA, short chain dehydrogenase reductase, inhibitor, rossmann fold, enoyl-ACP reductase, Structural Genomics, PSI, Protein Structure Initiative, TB Structural Genomics Consortium, TBSGC, 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	41.50 Å
Radius of gyration Rg (electron density) rg_electron	41.56 Å
Forward intensity I(0) i0	461511000.00
Molecular weight molecular_weight	175720.0 kDa
Excluded volume excluded_volume	219890 Å³
Envelope volume envelope_volume	274570 Å³
Hydration-shell volume shell_volume	57049 Å³
Envelope diameter envelope_diameter	152.9 Å
Shell Rg shell_rg	44.65 Å
Envelope Rg envelope_rg	41.68 Å
Shape Rg shape_rg	41.55 Å
Total Rg total_rg	41.74 Å
Total atoms total_atoms	12348
Residues n_residues	1608
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	142.3 Å
Rg (real space) rg_real	41.79 Å
Rg uncertainty (real space) rg_real_error	1.36 Å
I(0) (real space) i0_real	4.6150e+08
I(0) uncertainty (real space) i0_real_error	8.1530e+06
Rg (reciprocal space) rg_reciprocal	41.50 Å
I(0) (reciprocal space) i0_reciprocal	461400000.0000
Solution quality estimate total_estimate	0.5474
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	41.2 Å
Skewness Skewness skewness	0.560
Kurtosis Kurtosis kurtosis	-0.265
Angular range angular_range	— – 0.1900 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	108200000.0000
Real-space data points n_real_points	39
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.719; Stabil: 0.999; Sysdev: 0.008; Positv: 1.000; Valcen: 0.934; Smooth: 0.000

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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	28554.8 kDa
EC 编号 ec_number	1.3.1.9
Source method src_method	man
Copy count entity_count	6

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D,E,F
Atom count atom_count	12495

MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

来源 Source

来源生物 organism	Mycobacterium tuberculosis
NCBI Class编号 ncbi_taxonomy_id	1773
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Molecular weight formula_weight	663.4 kDa
Source method src_method	syn
Copy count entity_count	6

Entity 3 Entity 3 non-polymer

Description description	5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE
Molecular weight formula_weight	393.5 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	147

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7. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

Domain ID domain_id	d1p44a_
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	d1p44b_
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	d1p44c_
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	d1p44d_
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	d1p44e_
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	d1p44f_
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

CATH v4.4 (6 domains)

Domain ID domain_id	1p44A00
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	1p44B00
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	1p44C00
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	1p44D00
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	1p44E00
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	1p44F00
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	100.619 Å
Unit-cell length b length_b	83.219 Å
Unit-cell length c length_c	192.972 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	94.95 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	24

Space group space_group	C 1 2 1
Space-group number int_tables_number	5
Crystal system crystal_system	—

Resolution resolution	2.700 Å
Low-resolution limit resolution_low	30.000 Å
R factor r_factor	—
R_work r_work	0.1900
R_free r_free	0.2880

fit	/app/data/saxs_computation/p4/1p44/1p44.fit
pddf	/app/data/pr_computation/p4/1p44/1p44.pr.out
profile	/app/data/saxs_computation/p4/1p44/1p44.dat