MolNFT v1 · #25540 · protein
O-ethylmethylphosphonylated acetylcholinesterase obtained by reaction with O-ethyl-S-[2-[BIS(1-METHYLETHYL)AMINO]ETHYL] methylphosphonothioate (vx)
1VXR · Protein (acetylcholinesterase): “O-ethylmethylphosphonylated acetylcholinesterase obtained by reaction with…”. X-ray diffraction, 2 ligands (VX, NAG), 5 pockets (best druggability 0.76). MolNFT v1 #25540 on GenesisL1: 3D structure…
- PDB
- 1VXR
- Type
- protein
- Length
- 532 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (acetylcholinesterase)
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- VX, NAG
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (acetylcholinesterase) (EC 3.1.1.7) | protein | 532 | 39% helix, 17% strand | P04058 |
Ligands and binding sites
- VX · O-ethylmethylphosphonic acid ester group · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 362 | 0.76 | 0.86 | 37 | VX |
| 2 | 321 | 0.56 | 0.76 | 32 | empty |
| 3 | 105 | 0.41 | 0.76 | 20 | empty |
| 4 | 72 | 0.35 | 0.76 | 14 | MES |
| 5 | 58 | 0.31 | 0.76 | 12 | empty |
Modifications
Observed in the structure: 3 disulfide, 2 glycan, 1 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 1VXR · O-ethylmethylphosphonylated acetylcholinesterase obtained by reaction with… · the same entry in another collection · chain A against A, TM-score 1.00
- P04058 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P04058) · a predicted model of the same protein · chain A against A, 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 P04058
- Elsewhere: RCSB PDB 1VXR · PDBe 1VXR · UniProt P04058
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