MolNFT v1 · #63731 · protein
Crystal structure of clostridium botulinum neurotoxin serotype F catalytic domain with an inhibitor (INH2)
3FII · Botulinum neurotoxin type F: “Crystal structure of clostridium botulinum neurotoxin serotype F catalytic domain with an inhibitor (INH2)”. X-ray diffraction, 2 ligands (ZN, NH2), 2 pockets (best druggability 0.61). MolNFT v1 #63731…
- PDB
- 3FII
- Type
- protein
- Length
- 430 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type F; Fragment of vesicle-associated membrane protein 2
- EC
- 3.4.24.69
- UniProt
- Q57236, P63027
- Ligands
- ZN, NH2
- Pockets
- 2 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type F (EC 3.4.24.69) | protein | 403 | 33% helix, 20% strand | Q57236 |
| B | Fragment of vesicle-associated membrane protein 2 | protein | 27 | 15% helix, 11% strand | P63027 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 254 | 0.61 | 0.80 | 30 | empty |
| 2 | 88 | 0.50 | 0.83 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1689 Ų buried · 40 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 3FII · Crystal structure of Clostridium botulinum neurotoxin serotype F catalytic domain with an… · the same entry in another collection · chain A against A, TM-score 1.00
- P63027 · AlphaFold monomer V2.0 prediction for vesicle-associated membrane protein 2 (P63027) · a predicted model of the same protein · chain B against A, TM-score 0.27
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 Q57236
- Every structure of UniProt P63027
- Elsewhere: RCSB PDB 3FII · PDBe 3FII · UniProt Q57236 · UniProt P63027
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