MolNFT v1 · #148938 · protein
Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 1
6FLD · Acetylcholinesterase: “Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 1”. X-ray diffraction, 4 ligands (DQ5, 1PG, NAG), 4 pockets (best druggability 0.80). MolNFT v1 #148938 on GenesisL1: 3D…
- PDB
- 6FLD
- Type
- protein
- Length
- 532 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- DQ5, 1PG, NAG, CL
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 39% helix, 17% strand | P04058 |
Ligands and binding sites
- DQ5 · 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol · ligand · chains A
- 1PG · 2-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- CL · Chloride ion · ion · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 340 | 0.80 | 0.89 | 38 | DQ5, 1PG |
| 2 | 342 | 0.57 | 0.76 | 30 | CL |
| 3 | 128 | 0.43 | 0.76 | 20 | empty |
| 4 | 53 | 0.32 | 0.77 | 13 | empty |
Modifications
Observed in the structure: 3 disulfide, 3 glycan, 1 modified (disulfide, N-glycosylation, nonstandard).
Compared structures
- 6FLD · Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 1 · 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 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 P04058
- Elsewhere: RCSB PDB 6FLD · PDBe 6FLD · UniProt P04058
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