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. 蛋白身份与相关结构 Protein Identity & Related Structures

Enoyl-[acyl-carrier-protein] reductase [NADH]

Mycobacterium tuberculosis

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	蛋白同源多聚体同源多聚体蛋白 × 4 PDB 声明：tetrameric（4）与蛋白拷贝数一致	链 A； UniProt 1–269 链 B； UniProt 1–269	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE × 4	X-RAY DIFFRACTION X-ray结晶条件：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	分辨率 2.70 Å R-free 0.288
2	蛋白同源多聚体同源多聚体蛋白 × 4 PDB 声明：tetrameric（4）与蛋白拷贝数一致	链 C； UniProt 1–269 链 D； UniProt 1–269 链 E； UniProt 1–269 链 F； UniProt 1–269	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE × 2	X-RAY DIFFRACTION X-ray结晶条件：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	分辨率 2.70 Å R-free 0.288

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB	相对当前条目 1P44	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
1BVR M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE 提交 1998-09-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 C 2–269（268 aa）链 D 2–269（268 aa）链 E 2–269（268 aa）链 F 2–269（268 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 6.8；10% PEG-4000, 6% DMSO, 100 MM AMMONIUM ACETATE, AND 100 MM ADA, PH 6.8	分辨率 2.80 Å R-free 0.344
1BVR M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE 提交 1998-09-17	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 2–269（268 aa）链 B 2–269（268 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2 THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 6.8；10% PEG-4000, 6% DMSO, 100 MM AMMONIUM ACETATE, AND 100 MM ADA, PH 6.8	分辨率 2.80 Å R-free 0.344
1BVR M.TB. ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH NAD+ AND C16-FATTY-ACYL-SUBSTRATE 提交 1998-09-17	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–269（268 aa）链 B 2–269（268 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 6.8；10% PEG-4000, 6% DMSO, 100 MM AMMONIUM ACETATE, AND 100 MM ADA, PH 6.8	分辨率 2.80 Å R-free 0.344
1ENY CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS 提交 1995-01-27	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 3–269（267 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.20 Å
1ENY CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS 提交 1995-01-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 3–269（267 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.20 Å
1ENZ CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS 提交 1995-01-27	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 3–269（267 aa）	突变：S94A	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.70 Å
1ENZ CRYSTAL STRUCTURE AND FUNCTION OF THE ISONIAZID TARGET OF MYCOBACTERIUM TUBERCULOSIS 提交 1995-01-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 3–269（267 aa）	突变：S94A	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.70 Å
1P45 Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data 提交 2003-04-21	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 TCL TRICLOSAN × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；100 mM Tris, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.60 Å R-free 0.290
1ZID LONG FATTY ACID CHAIN ENOYL-ACP REDUCTASE (INHA) IN COMPLEX WITH AN ISONICOTINIC-ACYL-NADH INHIBITOR 提交 1997-03-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 3–269（267 aa）	突变：T2A	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 7.5；12% MPD, 4% DMSO, 50MM NACITRATE, 100 MM HEPES, PH 7.5	分辨率 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. 提交 2005-08-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	未记录	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4 LYS LYSINE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2005-08-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	突变：I21V	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2005-08-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	突变：I47T	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2005-08-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	突变：S94A	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.30 Å R-free 0.242
2B35 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan 提交 2005-09-19	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）	未记录	TCL TRICLOSAN × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.30 Å R-free 0.334
2B35 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan 提交 2005-09-19	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 C 1–269（269 aa）链 D 1–269（269 aa）链 E 1–269（269 aa）链 F 1–269（269 aa）	未记录	TCL TRICLOSAN × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.30 Å R-free 0.334
2B36 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol 提交 2005-09-19	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）	未记录	5PP 5-PENTYL-2-PHENOXYPHENOL × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.80 Å R-free 0.295
2B36 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol 提交 2005-09-19	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 C 1–269（269 aa）链 D 1–269（269 aa）链 E 1–269（269 aa）链 F 1–269（269 aa）	未记录	5PP 5-PENTYL-2-PHENOXYPHENOL × 4 NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.80 Å R-free 0.295
2B37 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol 提交 2005-09-19	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 E 1–269（269 aa）链 F 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.60 Å R-free 0.294
2B37 Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol 提交 2005-09-19	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 8PS 5-OCTYL-2-PHENOXYPHENOL × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.60 Å R-free 0.294
2H9I Mycobacterium tuberculosis InhA bound with ETH-NAD adduct 提交 2006-06-09	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 3–269（267 aa）	未记录	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结晶条件 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	分辨率 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 提交 2006-09-15	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–269（268 aa）	未记录	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2006-09-15	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–269（268 aa）	突变：i21v	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2006-09-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–269（268 aa）	突变：S94A	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.20 Å R-free 0.240
2IED CRYSTAL STRUCTURE of ISONIAZID-RESISTANT S94A ENOYL-ACP(COA) REDUCTASE MUTANT ENZYME FROM MYCOBACTERIUM TUBERCULOSIS UNCOMPLEXED 提交 2006-09-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–269（268 aa）链 B 2–269（268 aa）链 C 2–269（268 aa）链 D 2–269（268 aa）	突变：S94A 突变：S94A 突变：S94A 突变：S94A	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.14 Å R-free 0.255
2NSD Enoyl acyl carrier protein reductase InhA in complex with N-(4-methylbenzoyl)-4-benzylpiperidine 提交 2006-11-03	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 1 4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.90 Å R-free 0.259
2NSD Enoyl acyl carrier protein reductase InhA in complex with N-(4-methylbenzoyl)-4-benzylpiperidine 提交 2006-11-03	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 1 4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.90 Å R-free 0.259
2NTJ Mycobacterium tuberculosis InhA bound with PTH-NAD adduct 提交 2006-11-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 3–269（267 aa）链 B 3–269（267 aa）	突变：D2A 突变：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结晶条件 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	分辨率 2.50 Å R-free 0.268
2NV6 Mycobacterium tuberculosis InhA (S94A) bound with INH-NAD adduct 提交 2006-11-10	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–269（268 aa）	突变：D2A, S94A	ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.90 Å R-free 0.228
2PR2 Structure of Mycobacterium tuberculosis enoyl-ACP reductase with bound INH-NADP. 提交 2007-05-03	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	未记录	DG1 (4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.50 Å R-free 0.217
2X22 crystal structure of M. tuberculosis InhA inhibited by PT70 提交 2010-01-10	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 TCU 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL × 4 DMS DIMETHYL SULFOXIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 12-16% (W/V) PEG4000, 1% DMSO, 100MM ADA PH 6.8, 250MM AMMONIUM ACETATE	分辨率 2.10 Å R-free 0.216
2X23 crystal structure of M. tuberculosis InhA inhibited by PT70 提交 2010-01-10	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 E 1–269（269 aa）链 G 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 TCU 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL × 4 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 12-16% (W/V) PEG 4000, 1% DMSO, 250MM AMMONIUM ACETATE, 100MM ADA PH 6.8	分辨率 1.81 Å R-free 0.203
3FNE Crystal structure of InhA bound to triclosan derivative 17 提交 2008-12-24	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 8PC 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.98 Å R-free 0.253
3FNF Crystal structure of InhA bound to triclosan derivative 提交 2008-12-24	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 JPM 5-benzyl-2-(2,4-dichlorophenoxy)phenol × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.30 Å R-free 0.260
3FNG Crystal structure of InhA bound to triclosan derivative 提交 2008-12-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 JPL 5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.97 Å R-free 0.253
3FNH Crystal structure of InhA bound to triclosan derivative 提交 2008-12-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 JPJ 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.80 Å R-free 0.268
3OEW Crystal structure of wild-type InhA:NADH complex 提交 2010-08-13	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.20 Å R-free 0.209
3OEY Crystal structure of InhA_T266E:NADH complex 提交 2010-08-13	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	突变：T266E	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.00 Å R-free 0.214
3OF2 Crystal structure of InhA_T266D:NADH complex 提交 2010-08-13	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	突变：T266D	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.00 Å R-free 0.203
4BII How nature bridges the gap: Crystallographic elucidation of pyridomycin binding to InhA 提交 2013-04-10	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 3 PYW Pyridomycin × 3	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.95 Å R-free 0.205
4BQP Mtb InhA complex with Methyl-thiazole compound 7 提交 2013-05-31	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）	未记录	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 未提供已读取条件	分辨率 1.89 Å R-free 0.233
4BQP Mtb InhA complex with Methyl-thiazole compound 7 提交 2013-05-31	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 C 1–269（269 aa）链 D 1–269（269 aa）链 E 1–269（269 aa）链 F 1–269（269 aa）	未记录	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 未提供已读取条件	分辨率 1.89 Å R-free 0.233
4BQP Mtb InhA complex with Methyl-thiazole compound 7 提交 2013-05-31	配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 C 1–269（269 aa）链 D 1–269（269 aa）链 E 1–269（269 aa）链 F 1–269（269 aa）	未记录	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 未提供已读取条件	分辨率 1.89 Å R-free 0.233
4BQR Mtb InhA complex with Methyl-thiazole compound 11 提交 2013-05-31	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	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 未提供已读取条件	分辨率 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 提交 2014-01-28	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 B 1–269（269 aa）链 D 1–269（269 aa）链 F 1–269（269 aa）链 H 1–269（269 aa）	未记录	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结晶条件 pH 8.5；10% PEG 8K, 0.1M TRIS PH8.5 25% ETHYLENE GLYCOL USED AS CRYO.	分辨率 2.40 Å R-free 0.206
4DQU Mycobacterium tuberculosis InhA-D148G mutant in complex with NADH 提交 2012-02-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	突变：D148G	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 9；291 K；8% (v/v) MPD and 0.1 M Bicine, pH 9, VAPOR DIFFUSION, temperature 291K	分辨率 2.45 Å R-free 0.254
4DRE Mycobacterium tuberculosis InhA in complex with NADH 提交 2012-02-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	未记录	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8；291 K；10% (v/v) MPD and 0.1 M TRIS, pH 8, VAPOR DIFFUSION, temperature 291K	分辨率 2.40 Å R-free 0.249
4DRE Mycobacterium tuberculosis InhA in complex with NADH 提交 2012-02-17	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–269（269 aa）	未记录	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8；291 K；10% (v/v) MPD and 0.1 M TRIS, pH 8, VAPOR DIFFUSION, temperature 291K	分辨率 2.40 Å R-free 0.249
4DRE Mycobacterium tuberculosis InhA in complex with NADH 提交 2012-02-17	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–269（269 aa）	未记录	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8；291 K；10% (v/v) MPD and 0.1 M TRIS, pH 8, VAPOR DIFFUSION, temperature 291K	分辨率 2.40 Å R-free 0.249
4DTI Mycobacterium tuberculosis InhA-S94A mutant in complex with NADH 提交 2012-02-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	突变：S94A	NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.90 Å R-free 0.212
4OHU Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 提交 2014-01-18	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 2TK 2-(2-bromophenoxy)-5-hexylphenol × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.60 Å R-free 0.188
4OIM Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate 提交 2014-01-20	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 JUS 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL × 4 ACT ACETATE ION × 44	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；2.4 M sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 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 提交 2014-02-05	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；100 mM HEPES pH 8.0, 32% Jeffamine ED-2001 pH 7.0	分辨率 1.84 Å R-free 0.177
4OXN Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA 提交 2014-02-05	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；100 mM HEPES pH 8.0, 32% Jeffamine ED-2001 pH 7.0	分辨率 2.29 Å R-free 0.205
4OXY Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium tuberculosis enoyl-ACP reductase InhA 提交 2014-02-09	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 1TN 5-hexyl-2-(2-nitrophenoxy)phenol × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；250 mM ammonium acetate, 14% PEG 4000, 6% DMSO	分辨率 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 提交 2014-02-13	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–269（269 aa）链 B 1–269（269 aa）链 C 1–269（269 aa）链 D 1–269（269 aa）	未记录	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 4 1US 2-(2-chloranylphenoxy)-5-hexyl-phenol × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；100 mM ADA, 200 mM ammonium acetate, 16% PEG 4000, 6% DMSO	分辨率 2.30 Å R-free 0.244

共 43 个其他 PDB 条目、55 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	INHA_MYCTU
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–269； UniProt 1–269 作者链 B； PDB构建体 1–269； UniProt 1–269 作者链 C； PDB构建体 1–269； UniProt 1–269 作者链 D； PDB构建体 1–269； UniProt 1–269 作者链 E； PDB构建体 1–269； UniProt 1–269 作者链 F； PDB构建体 1–269； UniProt 1–269

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

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

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	1p44
沉积日期 deposition_date	2003-04-21
结构标题 title	Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data
关键词 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
实验方法 method	X-RAY DIFFRACTION

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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	41.50 Å
回转半径 Rg (电子) rg_electron	41.56 Å
零角强度 I(0) i0	461511000.00
分子量 molecular_weight	175720.0 kDa
排除体积 excluded_volume	219890 Å³
包络体积 envelope_volume	274570 Å³
水化壳体积 shell_volume	57049 Å³
包络直径 envelope_diameter	152.9 Å
壳层 Rg shell_rg	44.65 Å
包络 Rg envelope_rg	41.68 Å
形状 Rg shape_rg	41.55 Å
总 Rg total_rg	41.74 Å
总原子数 total_atoms	12348
残基数 n_residues	1608
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	142.3 Å
Rg (实空间) rg_real	41.79 Å
Rg 误差 (实空间) rg_real_error	1.36 Å
I(0) (实空间) i0_real	4.6150e+08
I(0) 误差 (实空间) i0_real_error	8.1530e+06
Rg (倒空间) rg_reciprocal	41.50 Å
I(0) (倒空间) i0_reciprocal	461400000.0000
解质量估计 total_estimate	0.5474
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	41.2 Å
偏度 Skewness skewness	0.560
峰度 Kurtosis kurtosis	-0.265
角度范围 angular_range	— – 0.1900 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	108200000.0000
实空间数据点数 n_real_points	39
GNOM 版本 gnom_version	4.1.3
质量判据 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. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (4)

实体 1 Entity 1 polymer

描述 description	Enoyl-[acyl-carrier-protein] reductase [NADH]
分子量 formula_weight	28554.8 kDa
EC 编号 ec_number	1.3.1.9
来源方法 src_method	man
拷贝数 entity_count	6

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F
原子数 atom_count	12495

MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

来源 Source

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

实体 2 Entity 2 non-polymer

描述 description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
分子量 formula_weight	663.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

实体 3 Entity 3 non-polymer

描述 description	5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE
分子量 formula_weight	393.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

实体 4 Entity 4 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	147

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7. 折叠分类 (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d1p44a_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

结构域编号 domain_id	d1p44b_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

结构域编号 domain_id	d1p44c_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

结构域编号 domain_id	d1p44d_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

结构域编号 domain_id	d1p44e_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

结构域编号 domain_id	d1p44f_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.2 — Tyrosine-dependent oxidoreductases

CATH v4.4 (6 domains)

结构域编号 domain_id	1p44A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1p44B00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1p44C00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1p44D00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1p44E00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1p44F00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	720 — NAD(P)-binding Rossmann-like Domain

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8. 引用文献 (1)

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晶胞边长 a length_a	100.619 Å
晶胞边长 b length_b	83.219 Å
晶胞边长 c length_c	192.972 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	94.95 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	24

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	30.000 Å
R 因子 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