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Yorodumi- PDB-3dda: Crystal structure of the catalytic domain of Botulinum neurotoxin... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3dda | ||||||
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Title | Crystal structure of the catalytic domain of Botulinum neurotoxin serotype a with a snap-25 peptide | ||||||
Components |
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Keywords | HYDROLASE / BOTULINUM NEUROTOXIN TYPE A / BOTOX / CATALYTIC DOMAIN / ENDOPEPTIDASE / SYNTAXIN / BIO-WARFARE AGENT / METAL-BINDING / METALLOPROTEASE / PROTEASE / SECRETED / TRANSMEMBRANE / ZINC / ENZYME-SUBSTRATE COMPLEX / Pharmaceutical / Alternative splicing / Cell junction / Coiled coil / Lipoprotein / Palmitate / Phosphoprotein / Synapse / Synaptosome | ||||||
Function / homology | Function and homology information Toxicity of botulinum toxin type C (botC) / neurotransmitter uptake / Toxicity of botulinum toxin type E (botE) / host cell junction / exocytic insertion of neurotransmitter receptor to postsynaptic membrane / Toxicity of botulinum toxin type A (botA) / Acetylcholine Neurotransmitter Release Cycle / extrinsic component of presynaptic membrane / synaptic vesicle fusion to presynaptic active zone membrane / synaptobrevin 2-SNAP-25-syntaxin-1a-complexin II complex ...Toxicity of botulinum toxin type C (botC) / neurotransmitter uptake / Toxicity of botulinum toxin type E (botE) / host cell junction / exocytic insertion of neurotransmitter receptor to postsynaptic membrane / Toxicity of botulinum toxin type A (botA) / Acetylcholine Neurotransmitter Release Cycle / extrinsic component of presynaptic membrane / synaptic vesicle fusion to presynaptic active zone membrane / synaptobrevin 2-SNAP-25-syntaxin-1a-complexin II complex / synaptobrevin 2-SNAP-25-syntaxin-1a complex / synaptobrevin 2-SNAP-25-syntaxin-1a-complexin I complex / Serotonin Neurotransmitter Release Cycle / GABA synthesis, release, reuptake and degradation / presynaptic dense core vesicle exocytosis / ribbon synapse / synaptic vesicle docking / Dopamine Neurotransmitter Release Cycle / Norepinephrine Neurotransmitter Release Cycle / SNARE complex / negative regulation of neurotransmitter secretion / SNAP receptor activity / Glutamate Neurotransmitter Release Cycle / bontoxilysin / host cell presynaptic membrane / neurotransmitter receptor internalization / host cell cytoplasmic vesicle / Sensory processing of sound by inner hair cells of the cochlea / syntaxin-1 binding / SNARE complex assembly / synaptic vesicle priming / host cell cytosol / regulation of synapse assembly / endosomal transport / Other interleukin signaling / myosin binding / regulation of neuron projection development / exocytosis / synaptic vesicle exocytosis / voltage-gated potassium channel activity / tertiary granule membrane / associative learning / regulation of insulin secretion / protein transmembrane transporter activity / long-term memory / specific granule membrane / voltage-gated potassium channel complex / axonal growth cone / presynaptic active zone membrane / photoreceptor inner segment / axonogenesis / locomotory behavior / filopodium / long-term synaptic potentiation / Regulation of insulin secretion / trans-Golgi network / positive regulation of insulin secretion / metalloendopeptidase activity / calcium-dependent protein binding / synaptic vesicle / actin cytoskeleton / presynaptic membrane / lamellipodium / cell cortex / growth cone / toxin activity / chemical synaptic transmission / postsynapse / transmembrane transporter binding / membrane => GO:0016020 / cytoskeleton / endosome / neuron projection / protein domain specific binding / neuronal cell body / glutamatergic synapse / lipid binding / Neutrophil degranulation / host cell plasma membrane / perinuclear region of cytoplasm / proteolysis / zinc ion binding / extracellular region / membrane / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Clostridium botulinum (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.5 Å | ||||||
Authors | Kumaran, D. / Swaminathan, S. | ||||||
Citation | Journal: Plos Pathog. / Year: 2008 Title: Substrate binding mode and its implication on drug design for botulinum neurotoxin A Authors: Kumaran, D. / Rawat, R. / Ahmed, S.A. / Swaminathan, S. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3dda.cif.gz | 107.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3dda.ent.gz | 81.2 KB | Display | PDB format |
PDBx/mmJSON format | 3dda.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/dd/3dda ftp://data.pdbj.org/pub/pdb/validation_reports/dd/3dda | HTTPS FTP |
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-Related structure data
Related structure data | 3ddbC 3bwiS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 49415.727 Da / Num. of mol.: 1 / Fragment: residues 1-424 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium botulinum (bacteria) / Strain: Hall / Gene: botA / Plasmid: PET28B / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-DE3-RIL References: UniProt: A5HZZ9, UniProt: P0DPI1*PLUS, bontoxilysin |
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#2: Protein/peptide | Mass: 733.903 Da / Num. of mol.: 1 / Fragment: sequence database residues 197-202 / Source method: obtained synthetically Details: The SNAP-25 peptide is naturally found in Homo sapiens. References: UniProt: P60880 |
#3: Chemical | ChemComp-ZN / |
#4: Chemical | ChemComp-SO4 / |
#5: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.08 Å3/Da / Density % sol: 40.74 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 20% PEG8000, 0.2M Ammoium Sulfate, 0.1M Sodium Cacodylate, 5% Ethylene Glycol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 0.979 Å |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 28, 2008 / Details: mirrors |
Radiation | Monochromator: SI III / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.979 Å / Relative weight: 1 |
Reflection | Resolution: 1.5→50 Å / Num. all: 64562 / Num. obs: 64562 / % possible obs: 97.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 10.5 % / Biso Wilson estimate: 14.8 Å2 / Rmerge(I) obs: 0.066 / Net I/σ(I): 17 |
Reflection shell | Resolution: 1.5→1.54 Å / Redundancy: 3.6 % / Rmerge(I) obs: 0.248 / Mean I/σ(I) obs: 2 / Num. unique all: 4397 / % possible all: 80 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS Starting model: PDB entry 3BWI Resolution: 1.5→39.14 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 66746.27 / 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: 39.4944 Å2 / ksol: 0.366446 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 16.3 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.5→39.14 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.5→1.59 Å / Rfactor Rfree error: 0.01 / Total num. of bins used: 6
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