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- PDB-3ddb: 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: 3ddb | ||||||
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Title | Crystal structure of the catalytic domain of Botulinum neurotoxin serotype a with a substrate analog peptide | ||||||
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![]() | HYDROLASE / BOTULINUM NEUROTOXIN TYPE A / BOTOX / CATALYTIC DOMAIN / ENDOPEPTIDASE / SYNTAXIN / BIO-WARFARE AGENT / METAL-BINDING / METALLOPROTEASE / PROTEASE / SECRETED / TRANSMEMBRANE / ZINC / ENZYME-SUBSTRATE COMPLEX / Pharmaceutical | ||||||
Function / homology | ![]() Toxicity of botulinum toxin type C (botC) / neurotransmitter uptake / host cell junction / Toxicity of botulinum toxin type E (botE) / exocytic insertion of neurotransmitter receptor to postsynaptic membrane / extrinsic component of presynaptic membrane / Acetylcholine Neurotransmitter Release Cycle / synaptobrevin 2-SNAP-25-syntaxin-1a-complexin II complex / synaptobrevin 2-SNAP-25-syntaxin-1a complex / Toxicity of botulinum toxin type A (botA) ...Toxicity of botulinum toxin type C (botC) / neurotransmitter uptake / host cell junction / Toxicity of botulinum toxin type E (botE) / exocytic insertion of neurotransmitter receptor to postsynaptic membrane / extrinsic component of presynaptic membrane / Acetylcholine Neurotransmitter Release Cycle / synaptobrevin 2-SNAP-25-syntaxin-1a-complexin II complex / synaptobrevin 2-SNAP-25-syntaxin-1a complex / Toxicity of botulinum toxin type A (botA) / synaptobrevin 2-SNAP-25-syntaxin-1a-complexin I complex / synaptic vesicle fusion to presynaptic active zone membrane / 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 / host cell cytosol / synaptic vesicle priming / regulation of synapse assembly / regulation of neuron projection development / endosomal transport / Other interleukin signaling / myosin binding / exocytosis / voltage-gated potassium channel activity / synaptic vesicle exocytosis / associative learning / regulation of insulin secretion / tertiary granule membrane / protein transmembrane transporter activity / long-term memory / specific granule membrane / axonal growth cone / presynaptic active zone membrane / voltage-gated potassium channel complex / photoreceptor inner segment / axonogenesis / filopodium / locomotory behavior / Regulation of insulin secretion / long-term synaptic potentiation / trans-Golgi network / positive regulation of insulin secretion / metalloendopeptidase activity / calcium-dependent protein binding / actin cytoskeleton / synaptic vesicle / lamellipodium / presynaptic membrane / cell cortex / toxin activity / growth cone / postsynapse / chemical synaptic transmission / 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 / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Kumaran, D. / Swaminathan, S. | ||||||
![]() | ![]() 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: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 107.8 KB | Display | ![]() |
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PDB format | ![]() | 81.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 449.8 KB | Display | ![]() |
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Full document | ![]() | 454.9 KB | Display | |
Data in XML | ![]() | 20.9 KB | Display | |
Data in CIF | ![]() | 31.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3ddaC ![]() 3bwiS 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: 49415.727 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: Protein/peptide | Mass: 762.968 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: The SNAP-25 peptide is naturally found in Homo sapiens. References: UniProt: P60880*PLUS | ||
#3: Chemical | ChemComp-ZN / | ||
#4: Chemical | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.17 Å3/Da / Density % sol: 43.38 % |
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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: ![]() ![]() ![]() |
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: 1.6→50 Å / Num. all: 53272 / Num. obs: 53272 / % possible obs: 95.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 12.1 % / Biso Wilson estimate: 15.8 Å2 / Rmerge(I) obs: 0.059 / Net I/σ(I): 23 |
Reflection shell | Resolution: 1.6→1.65 Å / Redundancy: 7.7 % / Rmerge(I) obs: 0.147 / Mean I/σ(I) obs: 2.5 / Num. unique all: 3514 / % possible all: 76.3 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 3BWI Resolution: 1.6→32.42 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 152506 / 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: 45.3482 Å2 / ksol: 0.346887 e/Å3 | |||||||||||||||||||||||||
Displacement parameters | Biso mean: 23 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.6→32.42 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.6→1.7 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
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