MolNFT v1 · #169450 · protein
Structure of the C. botulinum neurotoxin serotype a light chain protease in complex with covalent inhibitor 22
6XCD · Botulinum neurotoxin type a: “Structure of the C. botulinum neurotoxin serotype a light chain protease in complex with covalent inhibitor 22”. X-ray diffraction, 2 ligands (UZS, ZN), 5 pockets (best druggability 0.71). MolNFT v1…
- PDB
- 6XCD
- Type
- protein
- Length
- 423 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
- UZS, ZN
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 423 | 31% helix, 17% strand | P0DPI0 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 542 | 0.71 | 0.80 | 40 | ZN, UZS |
| 2 | 93 | 0.36 | 0.75 | 20 | empty |
| 3 | 66 | 0.34 | 0.77 | 13 | empty |
| 4 | 75 | 0.33 | 0.75 | 16 | empty |
| 5 | 57 | 0.31 | 0.76 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6XCD · 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 6XCD · PDBe 6XCD · UniProt P0DPI0
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