Computers in Drug Design - Comparison of HIV Protease Inhibitors
Dr. Abby Parrill
Push buttons to highlight the ligands within the proteins
After finding the ligands within the protein:ligand complexes, try some
of the following exercises:
- Display the ligands as space-filling models and try to orient the
ligands alone so that they match the highlighted ligands within the complex.
- View each complex from the same angle, then return to the table of ligands to see if you can orient them they way they
all bind to HIV-protease. Then try to determine areas where size/shape
seem to be important based on commonalities between the ligands.
- Continue examining your oriented ligands for functionality that they
have in common in their bound orientation (hydrogen bond acceptors or
donors in approximately the same location...).
Abby Parrill
Department of Chemistry
The College of Natural Science
Michigan State University
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parrill@argus.cem.msu.edu.