KIT | KIT-Bibliothek | Impressum | Datenschutz

Assessment of Kaistella jeonii esterase conformational dynamics in response to poly(ethylene terephthalate) binding

Pinto, Ederson Sales Moreira; Mangini, Arthur Tonietto; Novo, Lorenzo Chaves Costa; Cavatao, Fernando Guimaraes; Krause, Mathias J. 1; Dorn, Marcio
1 Institut für Angewandte und Numerische Mathematik (IANM), Karlsruher Institut für Technologie (KIT)

Abstract:

The pervasive presence of plastic in the environment has reached a concerning scale, being identified in many ecosystems. Bioremediation is the cheapest and most eco-friendly alternative to remove this polymer from affected areas. Recent work described that a novel cold-active esterase enzyme extracted from the bacteria Kaistella jeonii could promiscuously degrade PET. Compared to the well-known PETase from Ideonella sakaiensis, this novel esterase presents a low sequence identity yet has a remarkably similar folding. However, enzymatic assays demonstrated a lower catalytic efficiency. In this work, we employed a strict computational approach to investigate the binding mechanism between the esterase and PET. Understanding the underlying mechanism of binding can shed light on the evolutive mechanism of how enzymes have been evolving to degrade these artificial molecules and help develop rational engineering approaches to improve PETase-like enzymes. Our results indicate that this esterase misses a disulfide bridge, keeping the catalytic residues closer and possibly influencing its catalytic efficiency. Moreover, we describe the structural response to the interaction between enzyme and PET, indicating local and global effects. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000169092
Veröffentlicht am 07.03.2024
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Angewandte und Numerische Mathematik (IANM)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2024
Sprache Englisch
Identifikator ISSN: 2665-928X
KITopen-ID: 1000169092
Erschienen in Current Research in Structural Biology
Verlag Elsevier
Band 7
Seiten Art.-Nr.: 100130
Vorab online veröffentlicht am 05.02.2024
Schlagwörter Molecular dynamics simulation, PETase, Bioremediation, Biodegradation, PET
Nachgewiesen in Dimensions
Scopus
Globale Ziele für nachhaltige Entwicklung Ziel 14 – Leben unter WasserZiel 15 – Leben an Land
KIT – Die Forschungsuniversität in der Helmholtz-Gemeinschaft
KITopen Landing Page