Article
Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nature communications - 23 Sept 2020
Broom Aron, Rakotoharisoa Rojo V, Thompson Michael C, Zarifi Niayesh, Nguyen Erin, Mukhametzhanov Nurzhan, Liu Lin, Fraser James S, Chica Roberto A
Abstract excerpt
The creation of artificial enzymes is a key objective of computational protein design. Although de novo enzymes have been successfully designed, these exhibit low catalytic efficiencies, requiring directed evolution to improve activity. Here, we use room-temperature X-ray crystallography to study changes in the conformational ensemble during evolution of the designed Kemp eliminase HG3 (kcat/KM 146 M-1s-1). We...
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