› 5dyt

X-ray diffraction
2.55Å resolution

Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide

Released:
DOI: 10.2210/pdb5dyt/pdb
PDB entry 5dyt coloured by chain, front view.
PDB entry 5dyt coloured by chain, side view.
PDB entry 5dyt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Košak U, Brus B, Knez D, Šink R, Žakelj S, Trontelj J, Pišlar A, Šlenc J, Gobec M, Živin M, Tratnjek L, Perše M, Sałat K, Podkowa A, Filipek B, Nachon F, Brazzolotto X, Więckowska A, Malawska B, Stojan J, Raščan IM, Kos J, Coquelle N, Colletier JP, Gobec S
Sci Rep 6 39495 (2016)
PMID: 28000737

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138983 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (4 distinct):
Cholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 530 amino acids
Theoretical weight: 59.77 KDa
Source organism: Homo sapiens
Expression system: Drosophila melanogaster
UniProt:
  • Canonical: P06276 (Residues: 28-557; Coverage: 92%)
Gene names: BCHE, CHE1
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
7 bound ligands:
Ligand NAG 8 x NAG
Ligand 5HB 2 x 5HB
Ligand GOL 5 x GOL
Ligand EDO 4 x EDO
Ligand UNX 6 x UNX
Ligand FUL 1 x FUL
Ligand PEG 1 x PEG
1 modified residue:
Ligand CSO 2 x CSO

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P212121
Unit cell:
a: 76.47Å b: 80.23Å c: 231.28Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.179 0.232
Expression system: Drosophila melanogaster

Quick links

Citations

1 review citation

Potential revival of cholinesterase inhibitors as drugs in veterinary medicine.
Žnidaršič et al. (2023)
39 other articles

2 mentions without citation

Development of an in-vivo active reversible butyrylcholinesterase inhibitor.
Košak et al. (2016)
1 more