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Structural Modeling

In order to engineer a yeast strain that is able to detect a tuberculosis (TB) molecule, its receptor should be designed in such a way that the molecule can act as an agonist. By modeling the olfactory receptor in silico, its biophysical and biochemical properties are investigated at the molecular level. The aim is to get a clear understanding of how a ligand binds in the receptor and how to mutate the binding niche to let it bind more specifically.

The main chemical compound to act as an agonist, is methyl nicotinate (figure 1a), which is very close related to the agonist of the niacin receptor, niacin (figure 2).