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. 2018 May 29;115(24):6285–6290. doi: 10.1073/pnas.1804492115

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Fig. 2. — Docking models of ATQ and CK-2-68 in the PfCytB Q_o pocket. Compounds were docked to the predicted PfCytB structure using remodeled ScCytB (PDB ID code 1KB9) and AutoDock 4.0 software. (A) ATQ (cyan) docks in the predicted wild-type PfCytB Q_o pocket. (B) ATQ in the Y268S mutant pocket is shifted and turned slightly from its position in the Y268 structure. (C and D) CK-2-68 (blue) docks similarly in the predicted wild-type and mutant Y268S structures of predicted PfCytB. In all images, residues that have known mutations are highlighted in magenta and ATQ binding residues in green.