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Abstract
This research paper uses transition path sampling and likelihood maximization to elucidate the multi-step catalytic mechanism of the *Ideonella sakaiensis* PETase enzyme, which depolymerizes polyethylene terephthalate (PET). The study predicts deacylation as the rate-limiting step and reveals the importance of Trp185 flexibility in promoting the reaction. The findings provide insights for future enzyme engineering efforts aimed at improving plastics bioconversion.
Publisher
Communications Chemistry
Published On
Mar 27, 2024
Authors
Tucker Burgin, Benjamin C. Pollard, Brandon C. Knott, Heather B. Mayes, Michael F. Crowley, John E. McGeehan, Gregg T. Beckham, H. Lee Woodcock
Tags
PETase
ideonella sakaiensis
polyethylene terephthalate
catalytic mechanism
enzyme engineering
bioconversion
transition path sampling
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