› 7qbq

X-ray diffraction
2.49Å resolution

Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide

Released:
DOI: 10.2210/pdb7qbq/pdb
PDB entry 7qbq coloured by chain, front view.
PDB entry 7qbq coloured by chain, side view.
PDB entry 7qbq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Knez D, Diez-Iriepa D, Chioua M, Gottinger A, Denic M, Chantegreil F, Nachon F, Brazzolotto X, Skrzypczak-Wiercioch A, Meden A, Pišlar A, Kos J, Žakelj S, Stojan J, Sałat K, Serrano J, Fernández AP, Sánchez-García A, Martínez-Murillo R, Binda C, López-Muñoz F, Gobec S, Marco-Contelles J
OpenAccess logo Acta Pharm Sin B 13 2152-2175 (2023)
PMID: 37250172

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
Carbohydrate polymer
4 bound ligands:
Ligand NAG 2 x NAG
Ligand AI0 2 x AI0
Ligand SO4 5 x SO4
Ligand CL 3 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: I422
Unit cell:
a: 154.606Å b: 154.606Å c: 127.209Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.196 0.194 0.224
Expression system: Cricetulus griseus

Quick links

Citations

1 review citation

NMDA Receptor Antagonists: Emerging Insights into Molecular Mechanisms and Clinical Applications in Neurological Disorders.
Egunlusi et al. (2024)
4 other articles

1 mention without citation

8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Knez et al. (2023)