MolNFT v1 · #36044 · protein
Crystal structure of full length botulinum neurotoxin (type B) light chain
2ETF · Botulinum neurotoxin B light chain: “Crystal structure of full length botulinum neurotoxin (type B) light chain”. X-ray diffraction, 2 ligands (ZN, SO4), 10 pockets (best druggability 0.68). MolNFT v1 #36044 on GenesisL1: 3D…
- PDB
- 2ETF
- Type
- protein
- Length
- 869 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin B light chain
- EC
- 3.4.24.69
- UniProt
- P10844
- Ligands
- ZN, SO4
- Pockets
- 10 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin B light chain (EC 3.4.24.69) | protein | 432 | 32% helix, 16% strand | P10844 |
| B | Botulinum neurotoxin B light chain (EC 3.4.24.69) | protein | 437 | 32% helix, 16% strand | P10844 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 390 | 0.68 | 0.81 | 42 | empty |
| 2 | 372 | 0.66 | 0.80 | 42 | ZN |
| 3 | 162 | 0.43 | 0.74 | 28 | empty |
| 4 | 143 | 0.42 | 0.75 | 26 | empty |
| 5 | 88 | 0.39 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 525 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 2ETF · Crystal structure of full length botulinum neurotoxin (Type B) light chain · the same entry in another collection · chain A against A, TM-score 1.00
- P10844 · AlphaFold monomer V2.0 prediction for botulinum neurotoxin type B (P10844) · a predicted model of the same protein · chain A against A, TM-score 0.93
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 P10844
- Elsewhere: RCSB PDB 2ETF · PDBe 2ETF · UniProt P10844
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