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- PDB-3bwi: Crystal structure of the catalytic domain of botulinum neurotoxin... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3bwi | ||||||
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Title | Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with an acetate ion bound at the active site | ||||||
![]() | Botulinum neurotoxin A light chain | ||||||
![]() | HYDROLASE / Botulinum Neurotoxin type A / catalytic domain / endopeptidase / Bio-warfare agent / Metalloprotease / Pharmaceutical / Protease / Secreted / Zinc | ||||||
Function / homology | ![]() host cell junction / negative regulation of neurotransmitter secretion / bontoxilysin / host cell presynaptic membrane / host cell cytoplasmic vesicle / host cell cytosol / protein transmembrane transporter activity / metalloendopeptidase activity / toxin activity / membrane => GO:0016020 ...host cell junction / negative regulation of neurotransmitter secretion / bontoxilysin / host cell presynaptic membrane / host cell cytoplasmic vesicle / host cell cytosol / protein transmembrane transporter activity / metalloendopeptidase activity / toxin activity / membrane => GO:0016020 / host cell plasma membrane / proteolysis / zinc ion binding / extracellular region / membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Kumaran, D. / Rawat, R. / Swaminathan, S. | ||||||
![]() | ![]() Title: Structure- and Substrate-based Inhibitor Design for Clostridium botulinum Neurotoxin Serotype A Authors: Kumaran, D. / Rawat, R. / Ludivico, M.L. / Ahmed, S.A. / Swaminathan, S. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 102.7 KB | Display | ![]() |
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PDB format | ![]() | 77.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 455.3 KB | Display | ![]() |
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Full document | ![]() | 462.6 KB | Display | |
Data in XML | ![]() | 19.6 KB | Display | |
Data in CIF | ![]() | 28 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3c88C ![]() 3c89C ![]() 3c8aC ![]() 3c8bC ![]() 3btaS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 49657.996 Da / Num. of mol.: 1 / Fragment: residues 1-424 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: A5HZZ9, UniProt: P0DPI1*PLUS, bontoxilysin | ||||
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#2: Chemical | ChemComp-ZN / | ||||
#3: Chemical | #4: Chemical | ChemComp-ACT / | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.19 Å3/Da / Density % sol: 43.77 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.8 Details: 15% PEG 3350, 0.3M ammonium sulfate, 0.1M Bis-Tris , pH 6.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jul 23, 2007 / Details: mirrors |
Radiation | Monochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.979 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→50 Å / Num. all: 40332 / Num. obs: 40332 / % possible obs: 86.1 % / Observed criterion σ(F): 0 / Redundancy: 13.1 % / Biso Wilson estimate: 14.8 Å2 / Rmerge(I) obs: 0.047 / Net I/σ(I): 20.2 |
Reflection shell | Resolution: 1.7→1.76 Å / Redundancy: 7.7 % / Rmerge(I) obs: 0.146 / Mean I/σ(I) obs: 3 / Num. unique all: 2311 / % possible all: 50 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 3BTA Resolution: 1.7→40.05 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 146630.9 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 38.8898 Å2 / ksol: 0.3434 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 31 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.7→40.05 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.7→1.81 Å / Rfactor Rfree error: 0.02 / Total num. of bins used: 6
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Xplor file |
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