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Crystal structure of an engineered botulinum neurotoxin type A- SNARE23 derivative, LC-A-SNAP23-Hn-A
Analyse Crystal structure of an engineered botulinum neurotoxin type A- SNARE23… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ZUS
- Type
- protein
- Length
- 3,407 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.95
- Source
- CLOSTRIDIUM BOTULINUM; HOMO SAPIENS
- Molecule
- Botulinum neurotoxin type a, synaptosomal-associated protein 23
- EC
- 3.4.24.69
- UniProt
- P10845, O00161
- Ligands
- ZN
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · resolution 2.95 · 3 distinct chains · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Botulinum neurotoxin type a, synaptosomal-associated protein 23 (EC 3.4.24.69) | protein | 851 | 40% helix, 14% strand | P10845, O00161 |
| C | Botulinum neurotoxin type a, synaptosomal-associated protein 23 (EC 3.4.24.69) | protein | 852 | 39% helix, 14% strand | P10845, O00161 |
| D | Botulinum neurotoxin type a, synaptosomal-associated protein 23 (EC 3.4.24.69) | protein | 853 | 39% helix, 13% strand | P10845, O00161 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 922 | 0.88 | 0.90 | 117 | empty |
| 2 | 898 | 0.88 | 0.90 | 99 | empty |
| 3 | 558 | 0.87 | 0.93 | 81 | empty |
| 4 | 868 | 0.87 | 0.89 | 111 | empty |
| 5 | 723 | 0.86 | 0.90 | 89 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1405 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 1261 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 703 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 324 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 148 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 3ZUS · Crystal structure of an engineered botulinum neurotoxin type a- SNARE23 derivative… · the same entry in another collection · chain A against A, TM-score 1.00
- O00161 · AlphaFold monomer V2.0 prediction for synaptosomal-associated protein 23 (O00161) · a predicted model of the same protein · chain C against A, TM-score 0.12
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P10845
- Every structure of UniProt O00161
- Elsewhere: RCSB PDB 3ZUS · PDBe 3ZUS · UniProt P10845 · UniProt O00161
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