Human butyrylcholinesterase 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 · 1 distinct chain · 37% helix, 17% 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
• LEA · Pentanoic acid · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 9 copies · chains A
• FUC · alpha-L-fucopyranose · sugar · 4 copies · chains A
• MAN · alpha-D-mannopyranose · sugar · 2 copies
• GAL · beta-D-galactopyranose · sugar
• SIA · N-acetyl-alpha-neuraminic acid · sugar · chains A
• CL · Chloride ion · ion · 4 copies · chains A
• SO4 · Sulfate ion · ion · 4 copies · chains A
• BR · Bromide ion · ion · 2 copies · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 6 glycan, 3 disulfide (N-glycosylation, disulfide).

Compared structures

• 6ZWI · Human butyrylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta… · 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 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 P06276
• Elsewhere: RCSB PDB 6ZWI · PDBe 6ZWI · UniProt P06276