Crystal structure of human acetylcholinesterase in complex with ((6- ((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)HEXYL) triphenylphosphonium bromide)

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 18% strand (DSSP).

Ligands and binding sites

• QRH · (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 7 copies · chains A, B
• FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A, B
• CL · Chloride ion · ion · 23 copies · chains A, B
• SO4 · Sulfate ion · ion · 18 copies · chains A, B
• BR · Bromide ion · ion · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1111 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 4 glycan (disulfide, N-glycosylation).

Compared structures

• 6ZWE · Crystal structure of human acetylcholinesterase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• P22303 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P22303) · 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 P22303
• Elsewhere: RCSB PDB 6ZWE · PDBe 6ZWE · UniProt P22303