MolNFT v1 · #158824 · protein
Room temperature structure of vx-phosphonylated hache in complex with oxime reactivator rs-170B
6O5S · Acetylcholinesterase: “Room temperature structure of vx-phosphonylated hache in complex with oxime reactivator rs-170B”. X-ray diffraction, 2 ligands (VX, LND), 13 pockets (best druggability 0.83). MolNFT v1 #158824 on GenesisL1: 3D…
- PDB
- 6O5S
- Type
- protein
- Length
- 1,080 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P22303
- Ligands
- VX, LND
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetylcholinesterase (EC 3.1.1.7) | protein | 540 | 36% helix, 17% strand | P22303 |
Ligands and binding sites
- VX · O-ethylmethylphosphonic acid ester group · ligand · 4 copies · chains A, B
- LND · 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1033 | 0.83 | 0.84 | 107 | VX, LND |
| 2 | 367 | 0.62 | 0.77 | 37 | empty |
| 3 | 366 | 0.60 | 0.77 | 35 | empty |
| 4 | 80 | 0.45 | 0.81 | 18 | empty |
| 5 | 124 | 0.43 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 619 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 6O5S · Room temperature structure of VX-phosphonylated hAChE in complex with oxime reactivator… · the same entry in another collection · chain A against A, TM-score 1.00
- P22303 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P22303) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P22303
- Elsewhere: RCSB PDB 6O5S · PDBe 6O5S · UniProt P22303
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.