Research workbench
Structure of the C. botulinum neurotoxin serotype a light chain protease in complex with noncovalent inhibitor 59
Analyse Structure of the C. botulinum neurotoxin serotype a light chain protease in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6XCF
- Type
- protein
- Length
- 417 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type a
- EC
- 3.4.24.69
- UniProt
- P0DPI0
- Ligands
- UZP, ZN
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 417 | 33% helix, 19% strand | P0DPI0 |
Ligands and binding sites
- UZP · (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 488 | 0.69 | 0.80 | 60 | UZP |
| 2 | 77 | 0.37 | 0.77 | 16 | empty |
| 3 | 86 | 0.36 | 0.75 | 18 | empty |
Compared structures
- 6XCF · Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P0DPI0 · AlphaFold monomer V2.0 prediction for botulinum neurotoxin type a (P0DPI0) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P0DPI0
- Elsewhere: RCSB PDB 6XCF · PDBe 6XCF · UniProt P0DPI0
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