MolNFT v1 · #93844 · protein
Clostridium botulinum serotype a light chain inhibited by adamantane hydroxamate
4HEV · Botulinum neurotoxin type a light chain: “Clostridium botulinum serotype a light chain inhibited by adamantane hydroxamate”. X-ray diffraction, 2 ligands (AXM, ZN), 9 pockets (best druggability 0.77). MolNFT v1 #93844 on GenesisL1…
- PDB
- 4HEV
- Type
- protein
- Length
- 790 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type a light chain
- EC
- 3.4.24.69
- UniProt
- P10845
- Ligands
- AXM, ZN
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type a light chain (EC 3.4.24.69) | protein | 397 | 32% helix, 16% strand | P10845 |
| B | Botulinum neurotoxin type a light chain (EC 3.4.24.69) | protein | 393 | 31% helix, 17% strand | P10845 |
Ligands and binding sites
- AXM · N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide · ligand · 2 copies · chains A, B
- 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
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 922 | 0.77 | 0.79 | 66 | empty |
| 2 | 237 | 0.63 | 0.82 | 30 | AXM |
| 3 | 256 | 0.62 | 0.81 | 35 | ZN, AXM |
| 4 | 180 | 0.55 | 0.80 | 28 | empty |
| 5 | 171 | 0.54 | 0.80 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1828 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4HEV · Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane Hydroxamate · the same entry in another collection · chain B against B, TM-score 1.00
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 P10845
- Elsewhere: RCSB PDB 4HEV · PDBe 4HEV · UniProt P10845
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