› 4xii

X-ray diffraction
2.7Å resolution

X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide

Released:
DOI: 10.2210/pdb4xii/pdb
PDB entry 4xii coloured by chain, front view.
PDB entry 4xii coloured by chain, side view.
PDB entry 4xii coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based development of nitroxoline derivatives as potential multifunctional anti-Alzheimer agents.
Knez D, Brus B, Coquelle N, Sosič I, Šink R, Brazzolotto X, Mravljak J, Colletier JP, Gobec S
Bioorg Med Chem 23 4442-4452 (2015)
PMID: 26116179

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138983 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Cholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 544 amino acids
Theoretical weight: 61.49 KDa
Source organism: Homo sapiens
Expression system: Insect cell expression vector pTIE1
UniProt:
  • Canonical: P06276 (Residues: 29-572; Coverage: 95%)
Gene names: BCHE, CHE1
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUL
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
6 bound ligands:
Ligand 40V 2 x 40V
Ligand NAG 10 x NAG
Ligand FUL 3 x FUL
Ligand FUC 1 x FUC
Ligand CL 4 x CL
Ligand EDO 4 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P212121
Unit cell:
a: 77.04Å b: 79.76Å c: 230.86Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.208 0.206 0.256
Expression system: Insect cell expression vector pTIE1

Quick links

Citations

4 review citations

Recent progress in the identification of selective butyrylcholinesterase inhibitors for Alzheimer's disease.
Li et al. (2017)
3 more

6 mentions without citation

Molecular docking and biological evaluation of some thioxoquinazolin-4(3H)-one derivatives as anticancer, antioxidant and anticonvulsant agents.
Al-Shamary et al. (2017)
5 more