PDBe 5k5e

X-ray diffraction
2.8Å resolution

Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening

Released:

Function and Biology Details

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 529 amino acids
Theoretical weight: 59.66 KDa
Source organism: Homo sapiens
Expression system: Drosophila melanogaster
UniProt:
  • Canonical: P06276 (Residues: 29-557; Coverage: 92%)
Gene names: BCHE, CHE1
Sequence domains: Carboxylesterase family
Structure domains: Rossmann fold

Ligands and Environments


No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P212121
Unit cell:
a: 75.81Å b: 80.07Å c: 230.63Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.175 0.173 0.202
Expression system: Drosophila melanogaster