ArticleChemistry (Weinheim an der Bergstrasse, Germany)2020
Lignin Biodegradation by a Cytochrome P450 Enzyme: A Computational Study into Syringol Activation by GcoA.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed, 49 citations in OpenAlex.
- Bioconversion of Organosolv Lignin by Rumen Bacterium: Isolation, Characterization and Metabolic Profiling.Molecules (Basel, Switzerland) · 2026Article
- Mechanistic Divergence in Sulfur-Ligated Iron(III)-Alkylperoxo Reactivity: Aldehyde Oxidation Prevails over Deformylation.Angewandte Chemie (International ed. in English) · 2025Article
- Unlocking lignin valorization and harnessing lignin-based raw materials for bio-manufacturing.Science China. Life sciences · 2025Review
- Mechanism of the Oxidative Ring-Closure Reaction during Gliotoxin Biosynthesis by Cytochrome P450 GliF.International journal of molecular sciences · 2024Article
- Using BpyAla to generate copper artificial metalloenzymes: a catalytic and structural study.Catalysis science & technology · 2024Article
- COInorganic chemistry · 2024Article
- Catalytic divergencies in the mechanism of L-arginine hydroxylating nonheme iron enzymes.Frontiers in chemistry · 2024Review
- Harnessing redox proteomics to study metabolic regulation and stress response in lignin-fed Rhodococci.Biotechnology for biofuels and bioproducts · 2023Article
- Melatonin Activation by Human Cytochrome P450 Enzymes: A Comparison between Different Isozymes.Molecules (Basel, Switzerland) · 2023Article
- Melatonin Activation by Cytochrome P450 Isozymes: How Does CYP1A2 Compare to CYP1A1?International journal of molecular sciences · 2023Article
- Biotransformation of Bisphenol by Human Cytochrome P450 2C9 Enzymes: A Density Functional Theory Study.Inorganic chemistry · 2023Article
- Impact of the T296S mutation in P450 GcoA for aryl-O-demethylation: a QM/MM study.Frontiers in chemistry · 2023Article
- Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?The journal of physical chemistry. B · 2022Article
- Single-Site Mutation Induces Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450ACS omega · 2022Article
- Product Distributions of Cytochrome P450 OleTInternational journal of molecular sciences · 2021Article
- Article
- Lignin Biodegradation by a Cytochrome P450 Enzyme: A Computational Study into Syringol Activation by GcoA.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A recently characterized cytochrome P450 isozyme GcoA activates lignin components through a selective O-demethylation or alternatively an acetal formation reaction. These are important reactions in biotechnology and, because lignin is readily available; it being the main component in plant cell walls. In this work we present a density functional theory study on a large active site model of GcoA to investigate syringol activation by an iron(IV)-oxo heme cation radical oxidant (Compound I) leading to hemiacetal and acetal products. Several substrate-binding positions were tested and full energy landscapes calculated. The study shows that substrate positioning determines the product distributions. Thus, with the phenol group pointing away from the heme, an O-demethylation is predicted, whereas an initial hydrogen-atom abstraction of the weak phenolic O-H group would trigger a pathway leading to ring-closure to form acetal products. Predictions on how to engineer P450 GcoA to get more selective product distributions are given.
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