Study on the Role in the Catalytic Reaction Occurrence of the Active Site in PETase by Canonical Molecular Orbital Method

Abstract

PETase is an enzyme that can decompose polyethylene terephthalate (PET). The explanation behind PETase’s ability to decompose PET remains still unknown. In this study, canonical molecular orbital (CMO) calculation of the active site of PETase was carried out. The results indicated that the electronic structure of PETase’s catalytic triad was preserved, and the nucleophilic property of Serine’s hydroxyl oxygen was proved, implying that amino acid residues surrounding the catalytic triad may protect the catalytic triad’s electronic structure.