Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1- benzylazepan-4-YL)ETHYL]-2-(butylamino)-3-(1H-indol-3-YL)PROPANAMIDE

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).

Ligands and binding sites

• TGY · 1-deoxy-alpha-D-tagatopyranose · ligand · chains A
• O0Z · (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
• FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• CL · Chloride ion · ion · chains A

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

Pockets

4 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

• 6XTA · Recombinant human butyrylcholinesterase in complex with… · 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 6XTA · PDBe 6XTA · UniProt P06276