› 2xnu

X-ray diffraction
2.55Å resolution

Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors

Released:
DOI: 10.2210/pdb2xnu/pdb
PDB entry 2xnu coloured by chain, front view.
PDB entry 2xnu coloured by chain, side view.
PDB entry 2xnu coloured by chain, top view.
Source organism: Aplysia californica
Primary publication:
Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors.
Akdemir A, Rucktooa P, Jongejan A, Elk Rv, Bertrand S, Sixma TK, Bertrand D, Smit AB, Leurs R, de Graaf C, de Esch IJ
Bioorg Med Chem 19 6107-19 (2011)
PMID: 21920761

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo pentamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-186694 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Neurotransmitter-gated ion-channel ligand-binding domain-containing protein Chains: A, B, C, D, E
Molecule details ›
Chains: A, B, C, D, E
Length: 236 amino acids
Theoretical weight: 26.65 KDa
Source organism: Aplysia californica
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q8WSF8 (Residues: 1-236; Coverage: 100%)
Sequence domains: Neurotransmitter-gated ion-channel ligand binding domain
Structure domains: Neurotransmitter-gated ion-channel ligand-binding domain

Ligands and Environments

1 bound ligand:
Ligand VU3 1 x VU3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: C2221
Unit cell:
a: 135.741Å b: 177.015Å c: 129.581Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.208 0.207 0.23
Expression system: Spodoptera frugiperda

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Citations

6 review citations

Molecular docking and structure-based drug design strategies.
Ferreira et al. (2015)
5 more