MolNFT v1 · #37628 · protein
Structure of the light chain of botulinum neurotoxin, serotype a bound to small molecule inhibitors
2G7K · Botulinum neurotoxin type a: “Structure of the light chain of botulinum neurotoxin, serotype a bound to small molecule inhibitors”. X-ray diffraction, 9 pockets (best druggability 0.72). MolNFT v1 #37628 on GenesisL1: 3D structure…
- PDB
- 2G7K
- Type
- protein
- Length
- 800 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
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 401 | 32% helix, 19% strand | Q45894 |
| B | Botulinum neurotoxin type a (EC 3.4.24.69) | protein | 399 | 31% helix, 17% strand | Q45894 |
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 603 | 0.72 | 0.80 | 74 | empty |
| 2 | 406 | 0.66 | 0.79 | 38 | empty |
| 3 | 418 | 0.61 | 0.76 | 47 | empty |
| 4 | 91 | 0.34 | 0.74 | 21 | empty |
| 5 | 68 | 0.32 | 0.75 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 1309 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 2G7K · 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 2G7K · PDBe 2G7K · UniProt Q45894
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