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Since its discovery, many efforts have been dedicated to elucidating the structure and features of those two enzymes, and various authors have highlighted the necessity to optimize both the substrate binding site and the global structure in order to enhance the stability and catalytic activity of these PET biocatalysts so as to make them more suitable for industrial applications. In this review, the strategies adopted by different research groups to investigate the structure and functionality of both PETase and MHETase in depth are described, emphasizing the advantages provided by the use of computational methods to complement and drive experiments. Subsequently, the modifications implemented with protein engineering are discussed. The versatility of the enzymes secreted by <jats:italic>I. sakaiensis<\/jats:italic> enables the prediction that they will find several applications in the disposal of PET debris, encouraging a prioritization of efforts in this prolific research field.<\/jats:p>","DOI":"10.1002\/cbic.202000841","type":"journal-article","created":{"date-parts":[[2021,1,20]],"date-time":"2021-01-20T09:44:58Z","timestamp":1611135898000},"page":"2032-2050","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":32,"title":["Novel Pet\u2010Degrading Enzymes: Structure\u2010Function from a Computational Perspective"],"prefix":"10.1002","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2241-3530","authenticated-orcid":false,"given":"Alessandro","family":"Berselli","sequence":"first","affiliation":[{"name":"Department of Chemical and Geological Sciences University of Modena and Reggio Emilia  Via Campi 103 41125 Modena Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7554-8324","authenticated-orcid":false,"given":"Maria J.","family":"Ramos","sequence":"additional","affiliation":[{"name":"LAQV\/REQUIMTE Departamento de Qu\u00edmica e Bioqu\u00edmica Faculdade de Ci\u00eancias Universidade do Porto  Rua do Campo Alegre s\/n 4169-007 Porto Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3428-5297","authenticated-orcid":false,"given":"Maria Cristina","family":"Menziani","sequence":"additional","affiliation":[{"name":"Department of Chemical and Geological Sciences University of Modena and Reggio Emilia  Via Campi 103 41125 Modena Italy"}]}],"member":"311","published-online":{"date-parts":[[2021,3,23]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1700782"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201805766"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202002044"},{"key":"e_1_2_9_4_1","unstructured":"The New Plastic Economy Rethinking The Future of Plastics and Catalysing Action Ellen MacArthur Foundations."},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acssuschemeng.0c01638"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.envint.2020.106144"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00253-019-09717-y"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2149-4"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b05171"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aad6359"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1099\/ijsem.0.001058"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-09326-3"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1128\/AEM.01600-13"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1128\/AEM.02062-12"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aad3569"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12551-016-0247-1"},{"key":"e_1_2_9_17_1","first-page":"0066","volume":"4","author":"Chahal V.","year":"2019","journal-title":"Phys. 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