› 6f7q

X-ray diffraction
2.6Å resolution

Human Butyrylcholinesterase complexed with N-Propargyliperidines

Released:
DOI: 10.2210/pdb6f7q/pdb
PDB entry 6f7q coloured by chain, front view.
PDB entry 6f7q coloured by chain, side view.
PDB entry 6f7q coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities.
Knez D, Coquelle N, Pišlar A, Žakelj S, Jukič M, Sova M, Mravljak J, Nachon F, Brazzolotto X, Kos J, Colletier JP, Gobec S
Eur J Med Chem 156 598-617 (2018)
PMID: 30031971

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 (5 distinct):
Cholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 529 amino acids
Theoretical weight: 59.66 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
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUL
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUL
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
6 bound ligands:
Ligand CWQ 4 x CWQ
Ligand GOL 3 x GOL
Ligand EDO 4 x EDO
Ligand NAG 4 x NAG
Ligand SO4 5 x SO4
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE MASSIF-3
Spacegroup: P4212
Unit cell:
a: 152.14Å b: 152.14Å c: 141.91Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.192 0.248
Expression system: Cricetulus griseus

Quick links

Citations

6 review citations

Alzheimer's Disease Pharmacotherapy in Relation to Cholinergic System Involvement.
Stanciu et al. (2019)
5 more

1 mention without citation

Chasing ChEs-MAO B Multi-Targeting 4-Aminomethyl-7-Benzyloxy-2H-Chromen-2-ones.
Rullo et al. (2019)