› 8am2

X-ray diffraction
2.5Å resolution

Human butyrylcholinesterase in complex with 2,2'-(((1E,1'E)-(2-phenylpyrimidine-4,6-diyl)bis(methaneylylidene))bis(hydrazin-1-yl-2-ylidene))bis(N,N,N-trimethyl-2-oxoethan-1-aminium)

Released:
DOI: 10.2210/pdb8am2/pdb
PDB entry 8am2 coloured by chain, front view.
PDB entry 8am2 coloured by chain, side view.
PDB entry 8am2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.
Nachon F, Brazzolotto X, Dias J, Courageux C, Drożdż W, Cao XY, Stefankiewicz AR, Lehn JM
Chembiochem 23 e202200456 (2022)
PMID: 36193860

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138982 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Cholinesterase Chain: A
Molecule details ›
Chain: A
Length: 529 amino acids
Theoretical weight: 59.71 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
5 bound ligands:
Ligand N0C 1 x N0C
Ligand NAG 4 x NAG
Ligand GOL 1 x GOL
Ligand SO4 4 x SO4
Ligand CL 3 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: I422
Unit cell:
a: 154.94Å b: 154.94Å c: 127.97Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.172 0.17 0.22
Expression system: Cricetulus griseus

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