From Bulk to Binding: Decoding the Entry of PET into Hydrolase Binding Pockets.

ABSTRACT: Plastic-degrading enzymes facilitate the biocatalytic recycling of poly(ethylene terephthalate) (PET), a significant synthetic polymer, and substantial progress has been made in utilizing PET hydrolases for industrial applications. To fully exploit the potential of these enzymes, a deeper mechanistic understanding followed by targeted protein engineering is essential. Through advanced molecular dynamics simulations and free energy analysis methods, we elucidated the complete pathway from the initial binding of two PET hydrolases-the thermophilic leaf-branch compost cutinase (LCC) and polyester hydrolase 1 (PES-H1)-to an amorphous PET substrate, ultimately leading to a PET chain entering the active site in a hydrolyzable conformation. Our findings indicate that initial PET binding is nonspe

SUBMITTER: Jackering A 

PROVIDER: S-EPMC11522925 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature