› 7amd

X-ray diffraction
2.25Å resolution

In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design

Released:
DOI: 10.2210/pdb7amd/pdb
PDB entry 7amd coloured by chain, front view.
PDB entry 7amd coloured by chain, side view.
PDB entry 7amd coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design.
Wiktelius D, Allgardsson A, Bergström T, Hoster N, Akfur C, Forsgren N, Lejon C, Hedenström M, Linusson A, Ekström F
Angew Chem Int Ed Engl 60 813-819 (2021)
PMID: 33079431

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + choline = CoA + O-acetylcholine
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-151207 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Choline O-acetyltransferase Chain: A
Molecule details ›
Chain: A
Length: 612 amino acids
Theoretical weight: 68.11 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P28329 (Residues: 120-733; Coverage: 82%)
Gene name: CHAT
Sequence domains: Choline/Carnitine o-acyltransferase

Ligands and Environments

2 bound ligands:
Ligand RMW 1 x RMW
Ligand NA 2 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: P212121
Unit cell:
a: 54.614Å b: 71.836Å c: 169.597Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.179 0.177 0.21
Expression system: Escherichia coli BL21(DE3)

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Citations

1 review citation

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