› 8ai7

X-ray diffraction
2.13Å resolution

Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate

Released:
DOI: 10.2210/pdb8ai7/pdb
PDB entry 8ai7 coloured by chain, front view.
PDB entry 8ai7 coloured by chain, side view.
PDB entry 8ai7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.
Meden A, Knez D, Brazzolotto X, Modeste F, Perdih A, Pišlar A, Zorman M, Zorović M, Denic M, Pajk S, Živin M, Nachon F, Gobec S
Eur J Med Chem 247 115048 (2023)
PMID: 36586299

Function and Biology Details

Reaction catalysed: 
An acylcholine + H(2)O = choline + a carboxylate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138982 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Cholinesterase Chain: F
Molecule details ›
Chain: F
Length: 529 amino acids
Theoretical weight: 59.78 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P06276 (Residues: 29-557; Coverage: 92%)
Gene names: BCHE, CHE1
Sequence domains: Carboxylesterase family

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
6 bound ligands:
Ligand SO4 3 x SO4
Ligand CL 7 x CL
Ligand NA 1 x NA
Ligand M8X 1 x M8X
Ligand NAG 2 x NAG
Ligand GOL 4 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: I422
Unit cell:
a: 154.455Å b: 154.455Å c: 128.28Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.179 0.177 0.218
Expression system: Cricetulus griseus

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