Crystal structure of human butyrylcholinesterase in complex with tert- butyl 3-(((2-((1-(benzenesulfonyl)-1H-indol-4-YL)OXY)ETHYL)AMINO) METHYL)PIPERIDINE-1-carboxylate

Structure

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

Ligands and binding sites

• S8K · ~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
• FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A
• NA · Sodium ion · metal
• SO4 · Sulfate ion · ion · 4 copies · chains A
• GOL · Glycerol · additive · 3 copies · chains A
• MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A

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

Pockets

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

Modifications

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

Compared structures

• 7AWH · Crystal structure of human butyrylcholinesterase in complex with tert-butyl… · 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 7AWH · PDBe 7AWH · UniProt P06276