MolNFT v1 · #19584 · protein
Ache from drosophila melanogaster complex with tacrine derivative 9- (3-iodobenzylamino)-1,2,3,4-tetrahydroacridine
1QON · Acetylcholinesterase: “Ache from drosophila melanogaster complex with tacrine derivative 9…”. X-ray diffraction, 4 ligands (I40, BMA, NAG), 3 pockets (best druggability 0.80). MolNFT v1 #19584 on GenesisL1: 3D structure, binding…
- PDB
- 1QON
- Type
- protein
- Length
- 540 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P07140
- Ligands
- I40, BMA, NAG, SO4
- Pockets
- 3 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 540 | 38% helix, 16% strand | P07140 |
Ligands and binding sites
- I40 · 9-(3-iodobenzylamino)-1,2,3,4-tetrahydroacridine · ligand · chains A
- BMA · beta-D-mannopyranose · sugar · 3 copies · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 259 | 0.80 | 0.92 | 34 | SO4, I40 |
| 2 | 297 | 0.54 | 0.75 | 38 | empty |
| 3 | 171 | 0.52 | 0.78 | 24 | empty |
Modifications
Observed in the structure: 3 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- P07140 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P07140) · 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 P07140
- Elsewhere: RCSB PDB 1QON · PDBe 1QON · UniProt P07140
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