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Computer Simulation of Receptors Reveals a New Ligand-Binding Site


The receptor model, indicating the new site.

Scientists at the Swiss Federal Institute of Technology in Lausanne used a computer simulation to discover a novel binding site for natural ligands and drugs.

Credit: RSC

Using a computer model of the muscarinic acetylcholine receptor, researchers at the Swiss Federal Institute of Technology in Lausanne (EPFL) in Switzerland have found a unique binding site for natural ligands and drugs.

The team utilized "molecular dynamics simulations" to model the atomic and molecular movements of the receptor's M3 and M4 subtypes and identify the binding site.

The researchers determined the site can be leveraged pharmacologically to comprehend ligand binding and activation processes, and it appears it can bind small ligands and trigger different effects to the receptor than the "main" ligand would.

Analysis of more than 200 ligand-bound G protein-coupled receptor (GPCR) structures revealed that most ligands bind the traditional sites, but one receptor that binds leukotriene and sends immune cells to infection sites appears to bind a "double" ligand. This binds the new site discovered in the two acetylcholine receptors, suggesting a new possibility for GPCR drug discovery.

From Swiss Federal Institute of Technology in Lausanne
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