ArticleChemical science2015
The complete conformational free energy landscape of β-xylose reveals a two-fold catalytic itinerary for β-xylanases.
Article in Chemical science, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 50 citations in OpenAlex.
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- Untangling the Reaction Mechanism of the Polysaccharide Lyase PL42 Using QM/MM Metadynamics Simulations.Journal of chemical information and modeling · 2026Article
- Conformational Free Energy Landscape of β‑Glucose in the Gas Phase and Aqueous Solution: Energetic, Structural, and Electronic Changes.ACS omega · 2025Article
- Unraveling the molecular mechanism of polysaccharide lyases for efficient alginate degradation.Nature communications · 2025Article
- Data-driven parametrization of molecular mechanics force fields for expansive chemical space coverage.Chemical science · 2025Article
- An Unusual His/Asp Dyad Operates Catalysis in Agar-Degrading Glycosidases.ACS catalysis · 2024Article
- Accelerated Lignocellulosic Molecule Adsorption Structure Determination.Journal of chemical theory and computation · 2024Article
- Rational Tuning of the Reactivity of Three-Membered Heterocycle Ring Openings via SChemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations.Nature communications · 2021Article
- Structural and molecular dynamics investigations of ligand stabilization via secondary binding site interactions inComputational and structural biotechnology journal · 2021Article
- Studying the Role of a Single Mutation of a Family 11 Glycoside Hydrolase Using High-Resolution X-ray Crystallography.The protein journal · 2020Article
- Dynamics of Ligand Binding to a Rigid Glycosidase*.Angewandte Chemie (International ed. in English) · 2020Article
- How and why plants and human N-glycans are different: Insight from molecular dynamics into the "glycoblocks" architecture of complex carbohydrates.Beilstein journal of organic chemistry · 2020Article
- Dynamic and Functional Profiling of Xylan-Degrading Enzymes inACS central science · 2019Article
- Conformational Itinerary of Sucrose During Hydrolysis by Retaining Amylosucrase.Frontiers in chemistry · 2019Article
- Structure-guided engineering of the substrate specificity of a fungal β-glucuronidase toward triterpenoid saponins.The Journal of biological chemistry · 2018Article
- Structural Considerations on the Use of Endo-Xylanases for the Production of prebiotic Xylooligosaccharides from Biomass.Current protein & peptide science · 2018Review
- Strategies for carbohydrate model building, refinement and validation.Acta crystallographica. Section D, Structural biology · 2017Article
- Privateer: software for the conformational validation of carbohydrate structures.Nature structural & molecular biology · 2015Article
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Unraveling the conformational catalytic itinerary of glycoside hydrolases (GHs) is a growing topic of interest in glycobiology, with major impact in the design of GH inhibitors. β-xylanases are responsible for the hydrolysis of glycosidic bonds in β-xylans, a group of hemicelluloses of high biotechnological interest that are found in plant cell walls. The precise conformations followed by the substrate during catalysis in β-xylanases have not been unambiguously resolved, with three different pathways being proposed from structural analyses. In this work, we compute the conformational free energy landscape (FEL) of β-xylose to predict the most likely catalytic itineraries followed by β-xylanases. The calculations are performed by means of
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.