MolNFT v1 · #145532 · protein
Crystal structure of recombinant human acetylcholinesterase in complex with vx(+) and hi-6
6CQV: “Crystal structure of recombinant human acetylcholinesterase in complex with vx(+) and hi-6”. X-ray diffraction, 4 ligands (HI6, VX, NAG), 11 pockets (best druggability 0.77). MolNFT v1 #145532 on GenesisL1: 3D structure, binding…
- PDB
- 6CQV
- Type
- protein
- Length
- 1,062 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
- HI6, VX, NAG, FUC
- Pockets
- 11 · best druggability 0.77
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 | 532 | 37% helix, 17% strand | P22303 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 530 | 38% helix, 17% strand | P22303 |
Ligands and binding sites
- HI6 · 4-(aminocarbonyl)-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium · ligand · 2 copies · chains A, B
- VX · O-ethylmethylphosphonic acid ester group · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 7 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 339 | 0.77 | 0.87 | 43 | HI6, VX |
| 2 | 305 | 0.77 | 0.88 | 43 | HI6, VX |
| 3 | 444 | 0.63 | 0.76 | 53 | empty |
| 4 | 309 | 0.61 | 0.78 | 32 | empty |
| 5 | 79 | 0.47 | 0.82 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 335 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 6 disulfide, 4 glycan, 2 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 6CQV · Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(+) and HI-6 · 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 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 P22303
- Elsewhere: RCSB PDB 6CQV · PDBe 6CQV · UniProt P22303
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