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Multiple implications of an active site phenylalanine in the catalysis of aryl-alcohol oxidase

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http://zaguan.unizar.es/record/71218

10.1038/s41598-018-26445-x

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(Repositorio Institucional Zaguán)

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Title:: Multiple implications of an active site phenylalanine in the catalysis of aryl-alcohol oxidase
Description:: Aryl-alcohol oxidase (AAO) has demonstrated to be an enzyme with a bright future ahead due to its biotechnological potential in deracemisation of chiral compounds, production of bioplastic precursors and other reactions of interest. Expanding our understanding on the AAO reaction mechanisms, through the investigation of its structure-function relationships, is crucial for its exploitation as an industrial biocatalyst. In this regard, previous computational studies suggested an active role for AAO Phe397 at the active-site entrance. This residue is located in a loop that partially covers the access to the cofactor forming a bottleneck together with two other aromatic residues. Kinetic and a nity spectroscopic studies, complemented with computational simulations using the recently developed adaptive-PELE technology, reveal that the Phe397 residue is important for product release and to help the substrates attain a catalytically relevant position within the active-site cavity. Moreover, removal of aromaticity at the 397 position impairs the oxygen-reduction activity of the enzyme. Experimental and computational ndings agree very well in the timing of product release from AAO, and the simulations help to understand the experimental results. This highlights the potential of adaptive-PELE to provide answers to the questions raised by the empirical results in the study of enzyme mechanisms.
Idioma:: English
Relation:: info:eu-repo/grantAgreement/ES/MINECO/NOESIS-BIO2014-56388-R; info:eu-repo/grantAgreement/ES/MINECO/CTQ2016-79138-R; info:eu-repo/grantAgreement/ES/MINECO/BIO2016-75183-P; info:eu-repo/grantAgreement/ES/MEC/FPU-AP2012-2041; This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 720297-EnzOx2; info:eu-repo/grantAgreement/EC/H2020/720297/EU/New enzymatic oxidation/oxyfunctionalization technologies for added value bio-based products/EnzOx2; info:eu-repo/grantAgreement/EC/FP7/613549/EU/Optimized oxidoreductases for medium and large scale industrial biotransformations/INDOX
Autor/Productor:: Carro, Juan; Amengual-Rigo, Pep; Ferran, Sancho; Medina, Milagros; Guallar, Victor; Ferreira, Patricia; Martínez, T. Angel
Rights:: by; http://creativecommons.org/licenses/by/3.0/es/
Date:: 2018
Tipo de recurso:: info:eu-repo/semantics/article; info:eu-repo/semantics/publishedVersion
Format:: application/pdf

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