Machine learning-aided engineering of a cytochrome P450 for optimal bioconversion of lignin fragments
Artur Hermano Sampaio Dias, Yuanxin Cao, Munir S. Skaf, Sam P. de Visser
Abstract
-anisic acid by CYP199A4. The studies show that the second-coordination sphere plays a major role in substrate binding and positioning, heme access, and in the selectivity patterns. Moreover, the local environment affects the kinetics of the reaction through lowering or raising barrier heights. Furthermore, we predict a site-selective mutation for highly specific reaction channels for CYP199A4.
Topics & Concepts
BioconversionLigninChemistryBiochemical engineeringBiotransformationCytochrome P450BiotechnologyEngineeringBiochemistryOrganic chemistryBiologyEnzymeFermentationMicrobial Metabolic Engineering and BioproductionEnzyme-mediated dye degradationPharmacogenetics and Drug Metabolism