Structure of recombinant human butyrylcholinesterase in complex with a coumarin-based fluorescent probe linked to sulfonamide type inhibitor.

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 17% strand (DSSP).

Ligands and binding sites

• KJT · diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium · ligand · chains B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 23 copies · chains A, B
• FUL · beta-L-fucopyranose · sugar · 4 copies · chains A, B
• FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
• CL · Chloride ion · ion · 5 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 9 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · chains B
• PGE · Triethylene glycol · additive · chains B

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

Pockets

12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 737 Ų buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 15 glycan, 6 disulfide (N-glycosylation, disulfide).

Compared structures

• 6RUA · Structure of recombinant human butyrylcholinesterase in complex with a coumarin-based… · 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 6RUA · PDBe 6RUA · UniProt P06276