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PvGGPPS complex structures. A, Stereo view of the four PvGGPPS inhibitors bound to the bc active site region of one monomer. Grey = BPH-1158; yellow = BPH-1182; pink = BPH-1186; blue = BPH-1251. B, Electron density maps contoured at 1.0σ (in gray) and 2.5σ (in blue) for the four PvGGPPS inhibitors. C, PvGGPPS-ligand structures and interactions. Note that these are "static" crystallographic structures and that the ligands move considerably in the MD simulations.
