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Computational insights into the catalytic mechanism of is-PETase : an enzyme capable of degrading poly(ethylene) terephthalate

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dc.contributor.authorShrimpton-Phoenix, Eugene
dc.contributor.authorMitchell, John B. O.
dc.contributor.authorBuehl, Michael
dc.date.accessioned2022-10-27T12:30:02Z
dc.date.available2022-10-27T12:30:02Z
dc.date.issued2022-12-15
dc.identifier281306622
dc.identifiereb836039-8a1f-4291-addc-fb0ca7429d21
dc.identifier85140614788
dc.identifier000871770500001
dc.identifier.citationShrimpton-Phoenix , E , Mitchell , J B O & Buehl , M 2022 , ' Computational insights into the catalytic mechanism of is -PETase : an enzyme capable of degrading poly(ethylene) terephthalate ' , Chemistry - A European Journal , vol. 28 , no. 70 , e202201728 . https://doi.org/10.1002/chem.202201728en
dc.identifier.issn0947-6539
dc.identifier.otherORCID: /0000-0002-1095-7143/work/121753990
dc.identifier.otherORCID: /0000-0002-0379-6097/work/121754283
dc.identifier.urihttps://hdl.handle.net/10023/26259
dc.descriptionFunding: This work was supported through a studentship from BBSRC in the EastBio doctoral training programme for E. S.-P.en
dc.description.abstractIs-PETase has become an enzyme of significant interest due to its ability to catalyse the degradation of polyethylene terephthalate (PET) at mesophilic temperatures. We performed hybrid quantum mechanics and molecular mechanics (QM/MM) at the DSD-PBEP86-D3/ma-def2-TZVP/CHARMM27//rev-PBE-D3/dev2-SVP/CHARMM level to calculate the energy profile for the degradation of a suitable PET model by this enzyme. Very low overall barriers are computed for serine protease-type hydrolysis steps (as low as 34.1 kJ mol-1). Spontaneous deprotonation of the final product, terephthalic acid, with a high computed driving force indicates that product release could be rate limiting.
dc.format.extent7
dc.format.extent1361137
dc.language.isoeng
dc.relation.ispartofChemistry - A European Journalen
dc.subjectEnzymeen
dc.subjectCatalysisen
dc.subjectQM/MMen
dc.subjectGreen chemistryen
dc.subjectPlasticsen
dc.subjectQD Chemistryen
dc.subjectDASen
dc.subjectMCCen
dc.subject.lccQDen
dc.titleComputational insights into the catalytic mechanism of is-PETase : an enzyme capable of degrading poly(ethylene) terephthalateen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews. Biomedical Sciences Research Complexen
dc.identifier.doi10.1002/chem.202201728
dc.description.statusPeer revieweden


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