Figure 8.

Mechanistic proposal for bLinS and MD of bLinS with GPP and three Mg²⁺ ions. (A) Schematic outline representing the conversion of GPP to the linalool product by bLinS. (B) Active site of bLinS in the dominant cluster from MD simulations with GPP and three Mg²⁺ ions. GPP is shown with cyan carbon atoms, bLinS is shown in purple in cartoon form and the Mg²⁺ ions are shown as green spheres. Water molecules within 5 Å of GPP are shown in stick form, with the water molecule closest to C3 of GPP shown in red. (C) The distance between C3 and O of WAT430 over the course of two 100 ns MD simulations.