A combination of computational methods has been employed to study the activity and selectivity of a PikC variant with a synthetically derived macrocycle. Different sites of oxidation were achieved by changing the ester “tethering” group used to anchor the substrate in the active site. DFT calculations were used to explain the stereoselectivity of the C-H hydroxylations while MD-simulations were used to explain the observed regioselectivity with different tethers. The computational results were used to guide both protein and substrate engineering to facilitate oxidation at new and non-activated carbons. This work has been done in collaboration with members of the David Sherman and John Montgomery groups at the University of Michigan.

Computational modeling of PikC activity and selectivity for guided protein and substrate engineering

253rd National Meeting (2017)

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