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Rational structure-based design of MptpB inhibitors. (a) Active site of MptpB with compounds C1 (cyan)13 and 5 (orange) docked. Isoxazole head in C1 and 5 occupies the P1 pocket (P-loop) and neighboring P3 pocket, whereas the additional dichlorophenol group in 5 occupies P2. (b) Poor activity of the isoxazole head alone and that of the intermediates of the series confirms that binding at P2 is essential to achieve higher potency.
