› 6qae

X-ray diffraction
2.49Å resolution

Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine

Released:
DOI: 10.2210/pdb6qae/pdb
PDB entry 6qae coloured by chain, front view.
PDB entry 6qae coloured by chain, side view.
PDB entry 6qae coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Meden A, Knez D, Jukič M, Brazzolotto X, Gršič M, Pišlar A, Zahirović A, Kos J, Nachon F, Svete J, Gobec S, Grošelj U
Chem Commun (Camb) 55 3765-3768 (2019)
PMID: 30864579

Function and Biology Details

Reaction catalysed: 
An acylcholine + H(2)O = choline + a carboxylate
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
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: 557 amino acids
Theoretical weight: 63.03 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P06276 (Residues: 1-557; Coverage: 92%)
Gene names: BCHE, CHE1
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
3 bound ligands:
Ligand NAG 3 x NAG
Ligand HUK 1 x HUK
Ligand SO4 5 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: I422
Unit cell:
a: 153.744Å b: 153.744Å c: 126.94Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.2 0.197 0.243
Expression system: Cricetulus griseus

Quick links

Citations

1 review citation

An overview on the synthesis of carbohydrate-based molecules with biological activity related to neurodegenerative diseases.
Lopes et al. (2021)
8 other articles

2 mentions without citation

Para-Substituted Thiosemicarbazones as Cholinesterase Inhibitors: Synthesis, In Vitro Biological Evaluation, and In Silico Study.
Khan et al. (2023)
1 more