MolNFT v1 · #180406 · protein
Botulism neurooxin light chain a app form
7KYF · BONT/A1: “Botulism neurooxin light chain a app form”. X-ray diffraction, 2 ligands (XC1, ZN), 5 pockets (best druggability 0.62). MolNFT v1 #180406 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7KYF
- Type
- protein
- Length
- 398 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- BONT/A1
- UniProt
- C6K838
- Ligands
- XC1, ZN
- Pockets
- 5 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C | BONT/A1 | protein | 398 | 30% helix, 17% strand | C6K838 |
Ligands and binding sites
- XC1 · N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide · ligand · chains C
- ZN · Zinc ion · metal · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 335 | 0.62 | 0.79 | 34 | XC1 |
| 2 | 123 | 0.51 | 0.80 | 17 | empty |
| 3 | 79 | 0.40 | 0.78 | 19 | empty |
| 4 | 97 | 0.35 | 0.74 | 22 | empty |
| 5 | 50 | 0.26 | 0.73 | 11 | empty |
Compared structures
- 7KYF · Botulism Neurooxin Light Chain A app form · the same entry in another collection · chain C against C, 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 C6K838
- Elsewhere: RCSB PDB 7KYF · PDBe 7KYF · UniProt C6K838
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