› 6t9s

X-ray diffraction
2.7Å resolution

Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide

Released:
DOI: 10.2210/pdb6t9s/pdb
PDB entry 6t9s coloured by chain, front view.
PDB entry 6t9s coloured by chain, side view.
PDB entry 6t9s coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Enantioseparation, in vitro testing, and structural characterization of triple-binding reactivators of organophosphate-inhibited cholinesterases.
Maraković N, Knežević A, Rončević I, Brazzolotto X, Kovarik Z, Šinko G
Biochem J 477 2771-2790 (2020)
PMID: 32639532

Function and Biology Details

Reaction catalysed: 
An acylcholine + H(2)O = choline + a carboxylate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138982 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Cholinesterase Chain: A
Molecule details ›
Chain: A
Length: 529 amino acids
Theoretical weight: 59.71 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P06276 (Residues: 29-557; Coverage: 92%)
Gene names: BCHE, CHE1
Sequence domains: Carboxylesterase family

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Ligand NAG 2 x NAG
Ligand FUC 1 x FUC
4 bound ligands:
Ligand GOL 1 x GOL
Ligand NAG 3 x NAG
Ligand MXK 1 x MXK
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SOLEIL BEAMLINE PROXIMA 1
Spacegroup: I422
Unit cell:
a: 154.14Å b: 154.14Å c: 127.52Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.209 0.209 0.245
Expression system: Cricetulus griseus

Quick links

Citations

6 citation in other articles

Antioxidant, Antidiabetic, Anticholinergic, and Antiglaucoma Effects of Magnofluorine.
Durmaz et al. (2022)
5 more