MolNFT v1 · #30772 · protein
Crystal structure of catalytic domain of clostridium botulinum neurotoxin serotype F
2A97 · Botulinum neurotoxin type F: “Crystal structure of catalytic domain of clostridium botulinum neurotoxin serotype F”. X-ray diffraction, 2 ligands (CD, ZN), 8 pockets (best druggability 0.68). MolNFT v1 #30772 on GenesisL1: 3D…
- PDB
- 2A97
- Type
- protein
- Length
- 784 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type F
- EC
- 3.4.24.69
- UniProt
- P30996
- Ligands
- CD, ZN
- Pockets
- 8 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Botulinum neurotoxin type F (EC 3.4.24.69) | protein | 392 | 35% helix, 18% strand | P30996 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 313 | 0.68 | 0.83 | 33 | ZN |
| 2 | 367 | 0.64 | 0.79 | 35 | empty |
| 3 | 283 | 0.64 | 0.80 | 31 | CD |
| 4 | 66 | 0.47 | 0.83 | 14 | empty |
| 5 | 113 | 0.41 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 882 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 2A97 · Crystal structure of catalytic domain of Clostridium botulinum neurotoxin serotype F · the same entry in another collection · chain A against A, TM-score 1.00
- P30996 · AlphaFold monomer V2.0 prediction for botulinum neurotoxin type F (P30996) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 P30996
- Elsewhere: RCSB PDB 2A97 · PDBe 2A97 · UniProt P30996
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