MolNFT v1 · #119195 · protein
Acetylcholinesterase in complex with C7653
5FOQ: “Acetylcholinesterase in complex with C7653”. X-ray diffraction, 3 ligands (GC8, P15, NAG), 14 pockets (best druggability 0.77). MolNFT v1 #119195 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5FOQ
- Type
- protein
- Length
- 1,068 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- Ligands
- GC8, P15, NAG
- Pockets
- 14 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 535 | 38% helix, 18% strand | — |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 533 | 39% helix, 19% strand | — |
Ligands and binding sites
- GC8 · 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide · ligand · 2 copies · chains A, B
- P15 · 2,5,8,11,14,17-hexaoxanonadecan-19-ol · ligand · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 282 | 0.77 | 0.89 | 34 | GC8 |
| 2 | 283 | 0.77 | 0.89 | 37 | GC8 |
| 3 | 140 | 0.69 | 0.89 | 18 | P15 |
| 4 | 415 | 0.65 | 0.78 | 39 | empty |
| 5 | 371 | 0.62 | 0.78 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 979 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 5FOQ · Acetylcholinesterase in complex with C7653 · the same entry in another collection · 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
- Elsewhere: RCSB PDB 5FOQ · PDBe 5FOQ
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