› 7awg

X-ray diffraction
2Å resolution

Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine

Released:
DOI: 10.2210/pdb7awg/pdb
PDB entry 7awg coloured by chain, front view.
PDB entry 7awg coloured by chain, side view.
PDB entry 7awg coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT6R antagonists with β-amyloid anti-aggregation properties.
Wichur T, Godyń J, Góral I, Latacz G, Bucki A, Siwek A, Głuch-Lutwin M, Mordyl B, Śniecikowska J, Walczak M, Knez D, Jukič M, Sałat K, Gobec S, Kołaczkowski M, Malawska B, Brazzolotto X, Więckowska A
Eur J Med Chem 225 113792 (2021)
PMID: 34530376

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: 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
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
7 bound ligands:
Ligand NAG 3 x NAG
Ligand DMS 2 x DMS
Ligand S6Q 1 x S6Q
Ligand SIA 1 x SIA
Ligand SO4 3 x SO4
Ligand MES 1 x MES
Ligand GOL 8 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID30B
Spacegroup: I422
Unit cell:
a: 154.484Å b: 154.484Å c: 128.165Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.174 0.173 0.197
Expression system: Cricetulus griseus

Quick links

Citations

3 citation in other articles

Benzophenone Derivatives with Histamine H3 Receptor Affinity and Cholinesterase Inhibitory Potency as Multitarget-Directed Ligands for Possible Therapy of Alzheimer's Disease.
Godyń et al. (2022)
2 more