MolNFT v1 · #121263 · protein
Stable, high-expression variant of human acetylcholinesterase
5HQ3: “Stable, high-expression variant of human acetylcholinesterase”. X-ray diffraction, 1 ligand (VX), 13 pockets (best druggability 0.73). MolNFT v1 #121263 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5HQ3
- Type
- protein
- Length
- 1,057 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
- Pockets
- 13 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 529 | 38% helix, 18% strand | P22303 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 528 | 36% helix, 17% strand | P22303 |
Ligands and binding sites
- VX · O-ethylmethylphosphonic acid ester group · ligand · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 197 | 0.73 | 0.89 | 33 | VX, MES |
| 2 | 241 | 0.72 | 0.87 | 37 | VX, MES |
| 3 | 348 | 0.60 | 0.77 | 34 | empty |
| 4 | 315 | 0.57 | 0.76 | 33 | empty |
| 5 | 130 | 0.49 | 0.79 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 963 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
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 5HQ3 · PDBe 5HQ3 · UniProt P22303
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