Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.

ABSTRACT: Thermophilic polyester hydrolases (PES-H) have recently enabled biocatalytic recycling of the mass-produced synthetic polyester polyethylene terephthalate (PET), which has found widespread use in the packaging and textile industries. The growing demand for efficient PET hydrolases prompted us to solve high-resolution crystal structures of two metagenome-derived enzymes (PES-H1 and PES-H2) and notably also in complex with various PET substrate analogues. Structural analyses and computational modeling using molecular dynamics simulations provided an understanding of how product inhibition and multiple substrate binding modes influence key mechanistic steps of enzymatic PET hydrolysis. Key residues involved in substrate-binding and those identified previously as mutational hotspots in homolog

SUBMITTER: Pfaff L 

PROVIDER: S-EPMC9361285 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature