› 1gpn

X-ray diffraction
2.35Å resolution

STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH HUPERZINE B AT 2.35A RESOLUTION

Released:
DOI: 10.2210/pdb1gpn/pdb
PDB entry 1gpn coloured by chain, front view.
PDB entry 1gpn coloured by chain, side view.
PDB entry 1gpn coloured by chain, top view.
Source organism: Tetronarce californica
Primary publication:
X-ray structures of Torpedo californica acetylcholinesterase complexed with (+)-huperzine A and (-)-huperzine B: structural evidence for an active site rearrangement.
Dvir H, Jiang HL, Wong DM, Harel M, Chetrit M, He XC, Jin GY, Yu GL, Tang XC, Silman I, Bai DL, Sussman JL
Biochemistry 41 10810-8 (2002)
PMID: 12196020

Function and Biology Details

Reaction catalysed: 
Acetylcholine + H(2)O = choline + acetate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-137374 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acetylcholinesterase Chain: A
Molecule details ›
Chain: A
Length: 537 amino acids
Theoretical weight: 60.74 KDa
Source organism: Tetronarce californica
UniProt:
  • Canonical: P04058 (Residues: 22-558; Coverage: 95%)
Gene name: ache
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

2 bound ligands:
Ligand NAG 2 x NAG
Ligand HUB 1 x HUB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: P3121
Unit cell:
a: 111.722Å b: 111.722Å c: 137.124Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.186 0.186 0.216

Quick links

Citations

8 review citations

Cholinesterase inhibitors as Alzheimer's therapeutics (Review).
Sharma K. (2019)
7 more

7 mentions without citation

TarFisDock: a web server for identifying drug targets with docking approach.
Li et al. (2006)
6 more