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arXiv · 1905.07521

Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase

Valerie Vaissier Welborn·Teresa Head-Gordon
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Abstract

We report the effect of conformational dynamics on the fluctuations of electric fields in the active site of the enzyme Ketosteroid Isomerase (KSI). While KSI is considered rigid with little conformational variation to support different stages of the catalytic cycle, we show that KSI utilizes cooperative side chain motions of the entire protein scaffold outside the active site, which contribute negligibly to the electric fields on the substrate, by progressively stabilizing electric field contributions by particular active site residues at different timescales. The design of synthetic enzymes could benefit from strategies that can take advantage of the dynamics by using electric fields fluctuations as a guide.

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Valerie Vaissier Welborn, Teresa Head-Gordon. 2019-05-18. Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase. https://arxiv.org/abs/1905.07521

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