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548657.fig.004b
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Figure 4: RAL (green), ELV (magenta), and L731,988 (cyan) best poses predicted by Glide. The inhibitors were docked into the active site of unbound IN (top) and IN DNA complex (middle) and IN in holo conformation without DNA (bottom) from of the B (in blue) and CRF02_AG (in yellow). Proteins and DNA are shown as cartoons, inhibitors as sticks, and Mg+2 cations as balls.