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Panels (a–c) report the best pose returned from docking simulations for IPAVF (cyan sticks), IAEK (green sticks), and MHI (magenta sticks) peptides, respectively. Red arrows and green and blue lines depict hydrogen bonds, π-π, and electrostatic interactions, respectively. Black wireframes show the original side-chain conformation of the 7L0D crystal structures. Yellow arrows highlight the shifting of the side chains from their original positions, due to the induced fit.
