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Crystal structure of the catalytic domain of botulinum neurotoxin BONT/A C134 mutant with mtsea modified cys-165 causing stretch disorder
Analyse Crystal structure of the catalytic domain of botulinum neurotoxin BONT/A C134… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KUF
- Type
- protein
- Length
- 426 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
- A5HZZ9
- Ligands
- LMR, NA, ZN
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin a light chain (EC 3.4.24.69) | protein | 426 | 31% helix, 18% strand | A5HZZ9 |
Ligands and binding sites
- LMR · (2S)-2-hydroxybutanedioic acid · ligand · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- ZN · Zinc ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 9 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 433 | 0.80 | 0.88 | 49 | EDO |
| 2 | 135 | 0.52 | 0.81 | 23 | empty |
| 3 | 88 | 0.39 | 0.77 | 15 | EDO |
| 4 | 92 | 0.35 | 0.74 | 16 | empty |
| 5 | 53 | 0.33 | 0.78 | 14 | empty |
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 4KUF · Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134 mutant with… · 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 A5HZZ9
- Elsewhere: RCSB PDB 4KUF · PDBe 4KUF · UniProt A5HZZ9
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