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

Journal of the American Chemical Society
Valerie Vaissier Welborn, Teresa Head-Gordon

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 to be a rigid enzyme 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 to modulate electric fields in the active site. We find that while the active site residues Asp-40 and Tyr-16 maintain their electric field contributions at all effective time scales, the conformational dynamics of a single active residue, Asp-103, promotes large electric field fluctuations that contribute to different stages of the catalytic cycle, including the catalytic step and product release.

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Citations

Feb 2, 2021·The Journal of Physical Chemistry. a·Matthew R Hennefarth, Anastassia N Alexandrova
Apr 6, 2021·Computational and Structural Biotechnology Journal·Jiří PrůšaMichal Cifra
Jul 20, 2021·Current Opinion in Structural Biology·Matthew R Hennefarth, Anastassia N Alexandrova
Oct 15, 2021·Physical Chemistry Chemical Physics : PCCP·Shawn M Kathmann

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