› 7d9p

X-ray diffraction
2.85Å resolution

Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12

Released:
DOI: 10.2210/pdb7d9p/pdb
PDB entry 7d9p coloured by chain, front view.
PDB entry 7d9p coloured by chain, side view.
PDB entry 7d9p coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
Zhou Y, Fu Y, Yin W, Li J, Wang W, Bai F, Xu S, Gong Q, Peng T, Hong Y, Zhang D, Zhang D, Liu Q, Xu Y, Xu HE, Zhang H, Jiang H, Liu H
J Med Chem 64 1844-1855 (2021)
PMID: 33570950

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149584 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Acetylcholinesterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 553 amino acids
Theoretical weight: 60.83 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P22303 (Residues: 32-574; Coverage: 93%)
Gene name: ACHE
Sequence domains: Carboxylesterase family

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
1 bound ligand:
Ligand H0R 2 x H0R
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL19U1
Spacegroup: P3121
Unit cell:
a: 104.944Å b: 104.944Å c: 323.616Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.182 0.18 0.219
Expression system: Homo sapiens

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Citations

1 review citation

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