4bfq

Assembly of a triple pi-stack of ligands in the binding site of Aplysia californica acetylcholine binding protein (AChBP)Assembly of a triple pi-stack of ligands in the binding site of Aplysia californica acetylcholine binding protein (AChBP)

Structural highlights

4bfq is a 5 chain structure with sequence from Aplysia californica. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:	X-ray diffraction, Resolution 2.4Å
Ligands:	,
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

Q8WSF8_APLCA

Publication Abstract from PubMed

Acetylcholine-binding protein is a water-soluble homologue of the extracellular ligand-binding domain of cys-loop receptors. It is used as a structurally accessible prototype for studying ligand binding to these pharmaceutically important pentameric ion channels, in particular to nicotinic acetylcholine receptors, due to conserved binding site residues present at the interface between two subunits. Here we report that an aromatic conjugated small molecule binds acetylcholine-binding protein in an ordered pi-pi stack of three identical molecules per binding site, two parallel and one antiparallel. Acetylcholine-binding protein stabilizes the assembly of the stack by aromatic contacts. Thanks to the plasticity of its ligand-binding site, acetylcholine-binding protein can accommodate the formation of aromatic stacks of different size by simple loop repositioning and minimal adjustment of the interactions. This type of supramolecular binding provides a novel paradigm in drug design.

Assembly of a pi-pi stack of ligands in the binding site of an acetylcholine-binding protein.,Stornaiuolo M, De Kloe GE, Rucktooa P, Fish A, van Elk R, Edink ES, Bertrand D, Smit AB, de Esch IJ, Sixma TK Nat Commun. 2013;4:1875. doi: 10.1038/ncomms2900. PMID:23695669^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Stornaiuolo M, De Kloe GE, Rucktooa P, Fish A, van Elk R, Edink ES, Bertrand D, Smit AB, de Esch IJ, Sixma TK. Assembly of a pi-pi stack of ligands in the binding site of an acetylcholine-binding protein. Nat Commun. 2013;4:1875. doi: 10.1038/ncomms2900. PMID:23695669 doi:10.1038/ncomms2900

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OCA

[1] Stornaiuolo M, De Kloe GE, Rucktooa P, Fish A, van Elk R, Edink ES, Bertrand D, Smit AB, de Esch IJ, Sixma TK. Assembly of a pi-pi stack of ligands in the binding site of an acetylcholine-binding protein. Nat Commun. 2013;4:1875. doi: 10.1038/ncomms2900. PMID:23695669 doi:10.1038/ncomms2900

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