Fig. 6.
Molecular docking studies for 1. A and B, two potential binding pockets (colored in magenta and orange) at the CCD dimer interface. These distinct sites are located immediately adjacent to one another. A and B, two different views of the CCD dimer to better visualize individual binding pockets. Individual subunits of IN are colored green and yellow. The location of Lys173 and height (H), depth (D), and width (W) for each cavity is indicated. C, the space-filling model for the CCD dimer-1 complex showing that the inhibitor simultaneously interacts with both IN monomers (green and yellow). The central methyl ester group is deeply buried in the cavity and cannot be seen in this picture. Integrase active site residues (Asp64, Asp116, and Glu152) on each monomer are shown in red. D, key interactions with IN residues established by the central methyl ester group and the linker region. The amino acids from green or yellow subunits are colored accordingly.