当前蛋白身份：A5HZZ9
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差异标签只比较当前检索结果；所有PDB和assembly原始记录仍分别保留。
相关结构差异明细
一行代表一个 PDB 条目中的一个 biological assembly；同一蛋白的多个单体会分别列出。
| PDB 条目 | 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 | 实验环境 | 结构质量 |
|---|---|---|---|---|---|---|---|
| 2W2D Crystal Structure of a Catalytically Active, Non-toxic Endopeptidase Derivative of Clostridium botulinum Toxin A 提交 2008-10-29 | Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–442（442 aa）
片段：RESIDUES 1-442
链 B
447–877（431 aa）
片段：RESIDUES 447-877
|
未记录 | SO4 SULFATE ION × 2 ZN ZINC ION × 1 CL CHLORIDE ION × 2 GOL GLYCEROL × 5 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 8.5；PROTEIN: 0.05 M HEPES PH 7.2 AND 0.2 M NACL MOTHER LIQUOR: 15% SUCROSE, 0.1 M TRIS PH 8.5, 1.5 M AMMONIUM SULPHATE.
|
分辨率 2.59 Å R-free 0.253 |
| 2W2D Crystal Structure of a Catalytically Active, Non-toxic Endopeptidase Derivative of Clostridium botulinum Toxin A 提交 2008-10-29 | Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 C
1–442（442 aa）
片段：RESIDUES 1-442
链 D
447–877（431 aa）
片段：RESIDUES 447-877
|
未记录 | SO4 SULFATE ION × 2 ZN ZINC ION × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 8.5；PROTEIN: 0.05 M HEPES PH 7.2 AND 0.2 M NACL MOTHER LIQUOR: 15% SUCROSE, 0.1 M TRIS PH 8.5, 1.5 M AMMONIUM SULPHATE.
|
分辨率 2.59 Å R-free 0.253 |
| 3BWI Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with an acetate ion bound at the active site 提交 2008-01-09 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：residues 1-424
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 2 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.8；293 K；15% PEG 3350, 0.3M ammonium sulfate, 0.1M Bis-Tris , pH 6.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.70 Å R-free 0.240 |
| 3C88 Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with inhibitory peptide RRGC 提交 2008-02-11 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：residues 1-424
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 2 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；12% PEG 3350, 0.2M ammonium sulfate, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.60 Å R-free 0.217 |
| 3C89 Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with inhibitory peptide RRGM 提交 2008-02-11 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：RESIDUES 1-424
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.4；293 K；15% PEG 3350, 0.3M AMMONIUM SULFATE, 0.1M BIS-TRIS, pH 6.40, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.58 Å R-free 0.208 |
| 3C8A Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with inhibitory peptide RRGL 提交 2008-02-11 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：RESIDUES 1-424
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.9；293 K；18% PEG 3350, 0.3M AMMONIUM SULFATE, 0.1M BIS-TRIS, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.52 Å R-free 0.207 |
| 3C8B Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with inhibitory peptide RRGI 提交 2008-02-11 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：RESIDUES 1-424
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.9；293 K；17% PEG 3350, 0.25M AMMONIUM SULFATE, 0.1M BIS-TRIS, pH 6.90, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.47 Å R-free 0.216 |
| 3DDA Crystal structure of the catalytic domain of Botulinum neurotoxin serotype a with a snap-25 peptide 提交 2008-06-05 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：residues 1-424
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% PEG8000, 0.2M Ammoium Sulfate, 0.1M Sodium Cacodylate, 5% Ethylene Glycol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.50 Å R-free 0.200 |
| 3DDB Crystal structure of the catalytic domain of Botulinum neurotoxin serotype a with a substrate analog peptide 提交 2008-06-05 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：residues 1-424
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% PEG8000, 0.2M Ammoium Sulfate, 0.1M Sodium Cacodylate, 5% Ethylene Glycol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.60 Å R-free 0.218 |
| 3DS9 A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different conformation than SNAP-25 substrate 提交 2008-07-11 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–417（417 aa）
片段：light chain
|
突变：residues 2-420 | ZN ZINC ION × 1 NI NICKEL (II) ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 7.8；293 K；0.1X PEG MME 2000, 5 mM NiCl2, and 100 mM HEPES pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 1.76 Å R-free 0.248 |
| 3DSE A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different conformation than SNAP-25 substrate 提交 2008-07-11 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
1–417（417 aa）
片段：light chain
|
突变：residues 2-420 | ZN ZINC ION × 1 NI NICKEL (II) ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；pH 7.8；293 K；0.1X PEG MME 2000, 5 mM NiCl2, and 100 mM HEPES pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
分辨率 1.90 Å R-free 0.243 |
| 3K3Q Crystal Structure of a Llama Antibody complexed with the C. Botulinum Neurotoxin Serotype A Catalytic Domain 提交 2009-10-04 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 6 PDB 声明：hexameric（6） 与蛋白数一致 |
链 B
3–250（248 aa）
片段：N-terminal fragment of BoNT catalytic domain (residues 3-250)
链 C
251–425（175 aa）
片段：C-terminal fragment of BoNT catalytic domain (residues 251-425)
|
未记录 | ZN ZINC ION × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；25% ethylene glycol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.256 |
| 3K3Q Crystal Structure of a Llama Antibody complexed with the C. Botulinum Neurotoxin Serotype A Catalytic Domain 提交 2009-10-04 | Assembly 2 蛋白异源复合物 异源复合物；蛋白 × 3 PDB 声明：trimeric（3） 与蛋白数一致 |
链 B
3–250（248 aa）
片段：N-terminal fragment of BoNT catalytic domain (residues 3-250)
链 C
251–425（175 aa）
片段：C-terminal fragment of BoNT catalytic domain (residues 251-425)
|
未记录 | ZN ZINC ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；25% ethylene glycol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.60 Å R-free 0.256 |
| 3QIX Crystal Structure of BoNT/A LC with Zinc bound 提交 2011-01-28 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
3–424（422 aa）
片段：light chain (UNP residues 3-424)
|
未记录 | EDO 1,2-ETHANEDIOL × 1 ZN ZINC ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；15% PEG6000, 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.41 Å R-free 0.228 |
| 3QIX Crystal Structure of BoNT/A LC with Zinc bound 提交 2011-01-28 | Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 B
3–424（422 aa）
片段：light chain (UNP residues 3-424)
|
未记录 | ZN ZINC ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；15% PEG6000, 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.41 Å R-free 0.228 |
| 3QIY Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-1 提交 2011-01-28 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
3–424（422 aa）
片段：light chain (UNP residues 3-424)
|
未记录 | ZN ZINC ION × 1 QI1 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide × 1 EDO 1,2-ETHANEDIOL × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.9；293 K；13% PEG6000, 100 mM MES, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.30 Å R-free 0.263 |
| 3QIZ Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-2 提交 2011-01-28 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
3–424（422 aa）
片段：light chain (UNP residues 3-424)
|
未记录 | ZN ZINC ION × 1 QI2 (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；293 K；15% PEG6000, 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.00 Å R-free 0.223 |
| 3QJ0 Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-3 提交 2011-01-28 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
3–424（422 aa）
片段：light chain (UNP residues 3-424)
|
未记录 | ZN ZINC ION × 1 QI3 (4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide × 1 EDO 1,2-ETHANEDIOL × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；10% PEG6000, 100 mM MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.30 Å R-free 0.229 |
| 3QW5 Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RRGF 提交 2011-02-26 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：light chain (UNP residues 1-424)
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；25% PEG3350, 0.3 M ammonium sulfate, pH 6.60, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.60 Å R-free 0.232 |
| 3QW6 Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RYGC 提交 2011-02-26 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：light chain (UNP residues 1-424)
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 3 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.9；293 K；22% PEG3350, 0.3 M ammonium sulfate, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.60 Å R-free 0.222 |
| 3QW7 Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RRFC 提交 2011-02-27 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：light chain (UNP residues 1-424)
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 3 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.9；293 K；22% PEG3350, 0.3 M ammonium sulfate, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.50 Å R-free 0.209 |
| 3QW8 Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor CRGC 提交 2011-02-27 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–424（424 aa）
片段：light chain (UNP residues 1-424)
|
未记录 | ZN ZINC ION × 1 SO4 SULFATE ION × 3 NA SODIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6.8；293 K；22% PEG3350, 0.3 M ammonium sulfate, pH 6.80, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.60 Å R-free 0.217 |
| 4KS6 Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 166-174 stretch 提交 2013-05-17 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–425（425 aa）
片段：Catalytic domain residues 1-425
|
突变：C134S | ZN ZINC ION × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 3 PEG DI(HYDROXYETHYL)ETHER × 1 PGO S-1,2-PROPANEDIOL × 2 EDO 1,2-ETHANEDIOL × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；protein complex - 6 microL LCA C134S at 145 microM + 1.4 microL KG23 at 1.25 milli-M, Reservoir - 17.5% PEG 600, 0.065 M HEPES pH 7.5. Cryoprotectant - CryoProtX CM1, 10% PEG 20K, 100 milliM CHC (citric acid, HEPES, CHES - 40% pH 4 / 60% pH 10), VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.93 Å R-free 0.252 |
| 4KTX Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 167-174 stretch 提交 2013-05-21 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
1–425（425 aa）
片段：Catalytic domain residues 1-425
|
突变：C134S | ZN ZINC ION × 1 PGO S-1,2-PROPANEDIOL × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 3 | X-RAY DIFFRACTION |
X-ray结晶条件
pH 6；293 K；Protein - preformed complex LCA_C134S-KG13 at 10 mg/mL, Reservoir - 4% PEG 4000, 0.1 M imidazole malate, Cryoprotectant 40% CryoProtX CM3, 18% MPEG 2K, 0.1 M PCTP (Na propionate, Na cacodylate, Bis-Tris-propane) (50% pH 4 / 50% pH 9.5), VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 2.59 Å R-free 0.298 |
| 4KUF Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134 mutant with MTSEA modified Cys-165 causing stretch disorder 提交 2013-05-22 | Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric（1） 与蛋白数一致 |
链 A
1–425（425 aa）
片段：Catalytic domain residues 1-425
|
突变：C134S 非标准单体：是（mmCIF未提供具体位点） | ZN ZINC ION × 1 DMS DIMETHYL SULFOXIDE × 4 LMR (2S)-2-hydroxybutanedioic acid × 1 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 9 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；LCA-C134S-MTSEA at 3 mg/ml in 0.010 M Tris-HCl, pH 7.9, 0.050 M Li2SO4, DROPS - 3+3 micro-l, RESERVOIR - 42% MPEG-550, 0.1 M Li2SO4, 0.2 M imidazole malate, pH 5.5, CRYOSOLUTION - 18% MPEG2K, 22% MPD, 10% DMSO, 0.050 M bicine, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
分辨率 1.70 Å R-free 0.231 |
| 5L21 Crystal structure of BoNT/A receptor binding domain in complex with VHH C2 提交 2016-07-29 | Assembly 1 蛋白异源复合物 异源复合物；蛋白 × 2 PDB 声明：dimeric（2） 与蛋白数一致 |
链 A
872–1296（425 aa）
|
突变：T1158A | 未记录非水小分子 | X-RAY DIFFRACTION |
X-ray结晶条件
VAPOR DIFFUSION, HANGING DROP；291 K；18% polyethylene glycol 6,000;
100 mM Sodium Acetate, pH 5.0
|
分辨率 1.68 Å R-free 0.205 |