Discovery and structure-activity relationships of a highly selective butyrylcholinesterase inhibitor by structure-based virtual screening

Structure

x-ray diffraction · 2 distinct chains.

Ligands and binding sites

• 6QS · [(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate · ligand · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 16 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains B, A

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

Compared structures

• 5K5E · Discovery and Structure-Activity Relationships of a Highly Selective… · the same entry in another collection · chain A against A, TM-score 1.00
• P06276 · AlphaFold monomer V2.0 prediction for cholinesterase (P06276) · a predicted model of the same protein · chain B 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 P06276
• Elsewhere: RCSB PDB 5K5E · PDBe 5K5E · UniProt P06276