MolNFT v1 · #149114 · protein
Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2
6FQN · Acetylcholinesterase: “Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2”. X-ray diffraction, 3 ligands (E2W, NAG, CL), 5 pockets (best druggability 0.77). MolNFT v1 #149114 on GenesisL1: 3D…
- PDB
- 6FQN
- 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
- E2W, NAG, CL
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 39% helix, 16% strand | P04058 |
Ligands and binding sites
- E2W · 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl) amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- CL · Chloride ion · ion · 6 copies · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- P6G · Hexaethylene glycol · additive · 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 | 390 | 0.77 | 0.86 | 38 | E2W, P6G |
| 2 | 366 | 0.56 | 0.75 | 40 | empty |
| 3 | 117 | 0.41 | 0.75 | 17 | EDO |
| 4 | 64 | 0.40 | 0.80 | 12 | empty |
| 5 | 64 | 0.36 | 0.78 | 14 | CL |
Modifications
Observed in the structure: 3 disulfide, 3 glycan, 1 modified (disulfide, N-glycosylation, nonstandard).
Compared structures
- 6FQN · Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2 · 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 6FQN · PDBe 6FQN · UniProt P04058
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