Structure of recombinant human butyrylcholinesterase in complex with a fluorescent nbd-based probe

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 18% strand (DSSP).

Ligands and binding sites

• JUB · [7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium · 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
• SO4 · Sulfate ion · ion · 5 copies · chains A
• GOL · Glycerol · additive · chains A
• DMS · Dimethyl sulfoxide · 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

• 6R6W · Structure of recombinant human butyrylcholinesterase in complex with a fluorescent… · 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 6R6W · PDBe 6R6W · UniProt P06276