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Modeling of spectinomycin in the active site of AadA. A, overlay of ring A of spectinomycin (cyan) onto ring C of streptomycin (magenta). B, average structure of AadA in complex with ATP, magnesium, and spectinomycin after MD simulation. Direct hydrogen bonds between protein and ligands are shown as dashed lines. C and D, distance plot of main interactions between AadA and spectinomycin along the MD simulations with the WT (C) or E87Q (D).
