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MD models of the mycolated Ag85C intermediate. A, Ag85C-MA-His260seq. B, Ag85C-MA-His260cat. C, hydrogen bonding of His260 with Ser148 in the sequestered position was stable during MD simulations. When His260 was placed in the catalytic position without an acceptor molecule present the side chain freely samples conformations, making limited hydrogen-bonding interactions with the β-hydroxy of MA.
