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Functional enzyme-polymer complexes
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DOI：10.1073/pnas.2119509119.png)
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Abstract
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Engineered and native enzymes are poised to solve challenges in medicine, bioreme-diation, and biotechnology. One important goal is the possibility of upcycling polymers using enzymes. However, enzymes are often inactive in industrial, nonbiological conditions. It is particularly difficult to protect water-soluble enzymes at elevated temperatures by methods that preserve their functionality. Through atomistic and coarse-grained molecular dynamics simulations that capture protein conformational change, we show that an enzyme, PETase (polyethylene terephthalate [PET]), can be stabilized at elevated temperatures by complexation with random copolymers into nanoscale aggregates that do not precipitate into macroscopic phases. We demonstrated the efficiency of the method by simulating complexes of random copolymers and the enzyme PETase, which depolymerizes PET, a highly used polymer. These polymers are more industrially viable than peptides and can target specific domains on an enzyme. We design the mean composition of the random copolymers to control the polymerenzyme surface contacts and the polymer conformation. When positioned on or near the active site, these polymer contacts can further stabilize the conformation of the active site at elevated temperatures. We explore the experimental implications of this active site stabilization method and show that PETase-random copolymer complexes have enhanced activity on both small molecule substrates and solid PET films. These results provide guidelines for engineering enzyme-polymer complexes with enhanced enzyme functionality in nonbiological environments.
Keywords:
enzymes
complex coacervation
randomcopolymers
coarse-grained molecular simulations
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