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© Marie Prévost, Institut Pasteur
Image of a portion of a Xenopus oocyte expressing a channel receptor.
Publication : Journal of molecular graphics & modelling

Discrimination of agonists versus antagonists of nicotinic ligands based on docking onto AChBP structures

Scientific Fields
Diseases
Organisms
Applications
Technique

Published in Journal of molecular graphics & modelling - 29 Jun 2011

Taly A, Colas C, Malliavin T, Blondel A, Nilges M, Corringer PJ, Joseph D

Link to Pubmed [PMID] – 21764343

J. Mol. Graph. Model. 2011 Sep;30:100-9

Numerous high-resolution crystallographic structures of the acetylcholine binding protein (AChBP), a molluscan cholinergic protein, homologous to the extracellular domain of nicotinic acetylcholine receptors, are available. This offers opportunities to model the interaction between various ligands and the acetylcholine binding site. Herein we present a study of the interplay between ligand binding and motions of the C-loop capping the binding site. Nicotinic agonists and antagonists were docked on AChBP X-ray structures. It is shown that the studied agonists and antagonists can be discriminated according to their higher affinities for structures respectively obtained in the presence of agonists or antagonists, highlighting the fact that AChBP structures retain a pharmacological footprint of the compound used in crystallography experiments. A detailed analysis of the binding site cavities suggests that this property is mainly related to the shape of the cavities.

http://www.ncbi.nlm.nih.gov/pubmed/21764343