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Compactin initial binding poses for Rosetta calculations. (A) Compactin manually docked in a desired pro-S binding mode; (B) manually docked compactin in a pro-R binding mode (Prava-epi1); (C) compactin in a pro-R binding mode compactin generated by AutoDock Vina calculations (Prava-epi2). The carbon atom that is hydroxylated is shown in fuchsia. The lactone is in the closed form, as in the crystal structure.
