Outreach Events

Molecular Docking

The models for the receptor(white), caffeine (black) and adenosine (purple)

What do flavorings, perfumes, hormones, neurotransmitters, and allergens have in common? They are all triggers of biological processes that start with a small molecule binding to a cell protein receptor. In our lab, we are interested in understanding the basic mechanisms of ligand-receptor binding. One example of how ligand-receptor binding affects our lives is the blockage of adenosine receptors by caffeine. Adenosine-receptor binding causes sleepiness. But when caffeine binds to the adenosine receptor instead (blocking the way to adenosine), it has the opposite effect, causing alertness. We 3D printed the adenosine ADORA2A receptor (PDB ID: 3RFM) and the adenosine and caffeine molecules to show how caffeine gets in the way of adenosine in the receptor binding pocket. The STL files are available if you want to print them to create your own demo activity.


Adenosine ModelMolecular DockingDownload
Caffeine ModelMolecular DockingDownload
Receptor ModelMolecular DockingDownload