TerDockin data for investigating the mechanism underlying conifer resin acid diterpene synthase evolution

Provided here are raw pdb file outputs (>100,000) of application of the rosetta-based TerDockin tool on the enzyme Abies Grandis abietaenol Synthase in order to explore the effects of various mutants on product outcome. Previous work has identified and array of mutations in this enzyme that truncate the observed reaction cascade to yield a variety of pimaradiene products centered around carbon 8. The most effective of these mutants (A723T with >90% activity towards the pimaradiene) is explored here and compared to wild type docking using both a pimarenyl intermediate and an abietaenyl intermediate. Also examined is the effect on the modelling accuracy of including the water incorporated in the final abietaenol product in either the alpha or beta positions in the docking.