Interactions of Darunavir with HIV-1 protease

The movie shows molecular dynamics simulation of the drug Darunavir binding to a monomer of HIV-1 protease. Most of the protein is displayed as a blue Cartoon representation. During the simulations Darunavir (displayed in a stick representation) establishes strong interactions with the so-called "flap" region that is displayed in red. The observed binding mode differs from modes suggested by crystal structures and may explain how Darunavir inhibits the dimerization of HIV-1 protease.