Crystal structure of torpedo californica acetylcholinesterase in complex with 2-{1-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-ylamino) ethyl]-1H-1,2,3-triazol-4-yl}-N-[4-(hydroxy)-3- METHOXYBENZYL]ACETAMIDE

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).

Ligands and binding sites

• E0Z · 2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl) methyl]ethanamide · ligand · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains A, B
• CL · Chloride ion · ion · 5 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, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 978 Ų buried · 15 hydrogen bonds · protein-protein

Modifications

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

Compared structures

• 6G1W · Crystal structure of Torpedo Californica acetylcholinesterase in complex with… · 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 6G1W · PDBe 6G1W · UniProt P04058