Fig. 4: Key structures captured by QM/MM simulations.
From: Molecular insights into the catalytic promiscuity of a bacterial diterpene synthase
a The QM/MM model and zoom-in active site of VenA with GGPP binding. b QM/MM predicted pose of intermediate A as shown in Fig. 5. c QM/MM predicted pose of farnesyl cation. The corresponding FPP/GPP binding pose is shown in Supplementary Fig. 16. The hydrocarbon chain and PPi of GGPP are colored in cyan and orange, respectively. The aromatic and non-aromatic amino acids are shown in wheat and pink, respectively. The water molecules are hidden to better present the zoom-in pocket (see Supplementary Fig. 16 for details).
