› 4tpk

X-ray diffraction
2.7Å resolution

Human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-methoxyethyl)-2-naphthamide

Released:
DOI: 10.2210/pdb4tpk/pdb
PDB entry 4tpk coloured by chain, front view.
PDB entry 4tpk coloured by chain, side view.
PDB entry 4tpk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery, biological evaluation, and crystal structure of a novel nanomolar selective butyrylcholinesterase inhibitor.
Brus B, Košak U, Turk S, Pišlar A, Coquelle N, Kos J, Stojan J, Colletier JP, Gobec S
J Med Chem 57 8167-79 (2014)
PMID: 25226236

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 (5 distinct):
Cholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 602 amino acids
Theoretical weight: 68.49 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P06276 (Residues: 1-602; Coverage: 100%)
Gene names: BCHE, CHE1
Sequence domains:
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUL
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
4 bound ligands:
Ligand NAG 7 x NAG
Ligand 3F9 2 x 3F9
Ligand GOL 5 x GOL
Ligand EDO 3 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: P212121
Unit cell:
a: 76.6Å b: 80.2Å c: 231.65Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.239
Expression system: Cricetulus griseus

Quick links

Citations

7 review citations

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

40 mentions without citation

Chalcone and its analogs: Therapeutic and diagnostic applications in Alzheimer's disease.
Thapa et al. (2021)
39 more