Research workbench
Structure of the light chain of botulinum neurotoxin serotype a bound to small molecule inhibitors
Analyse Structure of the light chain of botulinum neurotoxin serotype a bound to small… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2G7P
- Type
- protein
- Length
- 820 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type a
- EC
- 3.4.24.69
- UniProt
- Q45894
- Ligands
- ZN
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 411 | 32% helix, 19% strand | Q45894 |
| B | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 409 | 30% helix, 19% strand | Q45894 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1052 | 0.81 | 0.82 | 110 | ZN |
| 2 | 546 | 0.71 | 0.80 | 47 | empty |
| 3 | 71 | 0.31 | 0.74 | 15 | empty |
| 4 | 50 | 0.31 | 0.77 | 13 | empty |
| 5 | 77 | 0.30 | 0.73 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 1462 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 2G7P · Structure of the Light Chain of Botulinum Neurotoxin Serotype A Bound to Small Molecule… · the same entry in another collection · chain A against A, TM-score 1.00
- Q45894 · AlphaFold monomer V2.0 prediction for botulinum neurotoxin type A2 (Q45894) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q45894
- Elsewhere: RCSB PDB 2G7P · PDBe 2G7P · UniProt Q45894
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