MolNFT v1 · #170173 · protein
Update of ache from drosophila melanogaster complex with tacrine derivative 9-(3-phenylmethylamino)-1,2,3,4-tetrahydroacridine
6XYY · Acetylcholinesterase: “Update of ache from drosophila melanogaster complex with tacrine derivative…”. X-ray diffraction, 5 ligands (760, NAG, MAN), 3 pockets (best druggability 0.76). MolNFT v1 #170173 on GenesisL1: 3D structure…
- PDB
- 6XYY
- Type
- protein
- Length
- 537 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
- 760, NAG, MAN, SO4, CL
- Pockets
- 3 · best druggability 0.76
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 | 537 | 39% helix, 16% strand | P07140 |
Ligands and binding sites
- 760 · 9-(3-phenylmethylamino)-1,2,3,4-tetrahydroacridine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- MAN · alpha-D-mannopyranose · sugar · 2 copies · chains A
- SO4 · Sulfate ion · ion · chains A
- CL · Chloride ion · ion
- PPI · Propanoic acid · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 426 | 0.76 | 0.85 | 54 | PPI, 760 |
| 2 | 286 | 0.55 | 0.76 | 33 | empty |
| 3 | 60 | 0.32 | 0.76 | 21 | empty |
Modifications
Observed in the structure: 3 disulfide, 2 glycan, 1 covalent (disulfide, N-glycosylation, additive adduct).
Compared structures
- 6XYY · Update of ACHE FROM DROSOPHILA MELANOGASTER COMPLEX WITH TACRINE DERIVATIVE… · the same entry in another collection · chain A against A, TM-score 1.00
- 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 6XYY · PDBe 6XYY · UniProt P07140
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