Why Pucker? Electronic Structure Calculations to Illuminate a Ubiquitous Feature of Carbohydrate-Modifying Enzymes

Heather Mayes, Northwestern University

Carbohydrates are the most abundant and diverse set of biological molecules on Earth. They are responsible for a vast array of vital biological functions including structure, energy storage, and signaling. Understanding how enzymes build, modify, and deconstruct carbohydrates is vital to applications ranging from improving human health to producing affordable renewable biofuels. Enzymes produced by organisms in every kingdom of life consistently distort monosaccharide rings from their stable “chair” conformations to “puckered” geometries. Computation allows us to contrast properties of experimentally observed puckered geometries with those not observed in nature, allowing us to tease out why the observed conformations are preferred. The results of this study offer insight for designing enzyme inhibitors for biomedical use and for enzyme engineering to improve catalytic efficiency.

Abstract Author(s): Mayes, H.B.; Broadbelt, L.J.; Beckham, G.T.