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Crystal structure of the catalytic domain of botulinum neurotoxin BONT/A wild-type
Analyse Crystal structure of the catalytic domain of botulinum neurotoxin BONT/A… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EJ5
- Type
- protein
- Length
- 433 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin a light chain
- EC
- 3.4.24.69
- UniProt
- P10845
- Ligands
- ZN, SO4, CO3
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin a light chain (EC 3.4.24.69) | protein | 433 | 32% helix, 18% strand | P10845 |
Ligands and binding sites
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
- CO3 · Carbonate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
- IMD · Imidazole · additive · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 510 | 0.67 | 0.78 | 46 | CO3 |
| 2 | 66 | 0.35 | 0.77 | 15 | empty |
| 3 | 65 | 0.34 | 0.77 | 13 | empty |
| 4 | 50 | 0.30 | 0.76 | 14 | empty |
Compared structures
- 4EJ5 · Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A wild-type · the same entry in another collection · chain A against A, TM-score 1.00
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
- Elsewhere: RCSB PDB 4EJ5 · PDBe 4EJ5 · UniProt P10845
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