› 5nn0

X-ray diffraction
2.1Å resolution

Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide.

Released:
DOI: 10.2210/pdb5nn0/pdb
PDB entry 5nn0 coloured by chain, front view.
PDB entry 5nn0 coloured by chain, side view.
PDB entry 5nn0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity.
Košak U, Brus B, Knez D, Žakelj S, Trontelj J, Pišlar A, Šink R, Jukič M, Živin M, Podkowa A, Nachon F, Brazzolotto X, Stojan J, Kos J, Coquelle N, Sałat K, Colletier JP, Gobec S
J Med Chem 61 119-139 (2018)
PMID: 29227101

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: 59.7 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
Structure domains: alpha/beta hydrolase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
8 bound ligands:
Ligand NAG 3 x NAG
Ligand GOL 2 x GOL
Ligand SO4 7 x SO4
Ligand CL 3 x CL
Ligand MES 2 x MES
Ligand 92H 2 x 92H
Ligand 1PG 1 x 1PG
Ligand PEG 1 x PEG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE MASSIF-3
Spacegroup: I422
Unit cell:
a: 154.97Å b: 154.97Å c: 126.68Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.169 0.206
Expression system: Cricetulus griseus

Quick links

Citations

3 review citations

A Comprehensive Review of Cholinesterase Modeling and Simulation.
De Boer et al. (2021)
2 more

8 mentions without citation

An Overview of 1,2,3-triazole-Containing Hybrids and Their Potential Anticholinesterase Activities.
Khan et al. (2023)
7 more