MolNFT v1 · #158838 · protein
Structure of vx-phosphonylated hache in complex with oxime reactivator rs-170B
6O66 · Acetylcholinesterase: “Structure of vx-phosphonylated hache in complex with oxime reactivator rs-170B”. X-ray diffraction, 1 ligand (LND), 12 pockets (best druggability 0.75). MolNFT v1 #158838 on GenesisL1: 3D structure, binding…
- PDB
- 6O66
- 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
- LND
- Pockets
- 12 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetylcholinesterase (EC 3.1.1.7) | protein | 540 | 37% helix, 16% strand | P22303 |
Ligands and binding sites
- LND · 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1098 | 0.75 | 0.78 | 99 | LND, GOL |
| 2 | 76 | 0.72 | 0.96 | 23 | GOL |
| 3 | 389 | 0.61 | 0.76 | 38 | empty |
| 4 | 363 | 0.60 | 0.76 | 34 | empty |
| 5 | 95 | 0.47 | 0.81 | 20 | GOL |
Interfaces
1 interface between chains.
- A–B · 640 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 modified (disulfide, nonstandard).
Compared structures
- 6O66 · Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B · 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 B 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 6O66 · PDBe 6O66 · UniProt P22303
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