Figure 6.

MD of bCinS with three Mg²⁺ ions and GPP or NPP. (A) Active site of bCinS in the dominant cluster from MD simulations with of bCinS/GPP (purple) and bCinS/NPP (cyan). Water molecules within 5 Å of GPP are shown in stick form and the closest water molecule to C7, the site of attack by the water molecule, is colored in purple for bCinS/GPP and cyan for bCinS/NPP. (B) and (C) show the same view of bCinS/GPP and bCinS/NPP alone, respectively. (D) The distance between C7 and O of WAT364 over the course of two 100 ns MD simulations of bCinS/GPP. (E) The distance between C7 and O of the closest water molecule to C7 of NPP over the course of two 100 ns MD simulations.