ArticlePloS one2010
Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.
Article in PloS one, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 46 citations in OpenAlex.
- G-protein signaling components differentially regulate the activity of multiple cellulase enzyme classes in Neurospora crassa.Biotechnology for biofuels and bioproducts · 2026Article
- Heterotrimeric G-proteins and cAMP regulate gene expression during growth on cellulose inmBio · 2026Article
- Mechanism of Chiral-Selective Aminoacylation of an RNA Minihelix Explored by QM/MM Free-Energy Simulations.Life (Basel, Switzerland) · 2023Article
- Enhanced Activity by Genetic Complementarity: Heterologous Secretion of Clostridial Cellulases byMolecules (Basel, Switzerland) · 2021Article
- Exosomes in the phloem and xylem of woody plants.Planta · 2019Article
- Inducing effects of cellulosic hydrolysate components of lignocellulose on cellulosome synthesis in Clostridium thermocellum.Microbial biotechnology · 2018Article
- Structures of exoglucanase from Clostridium cellulovorans: cellotetraose binding and cleavage.Acta crystallographica. Section F, Structural biology communications · 2015Article
- Molecular Dynamics and Metadynamics Simulations of the Cellulase Cel48F.Enzyme research · 2014Article
- Family 1 carbohydrate binding-modules enhance saccharification rates.AMB Express · 2014Article
- Interaction between trehalose and MTHase from Sulfolobus solfataricus studied by theoretical computation and site-directed mutagenesis.PloS one · 2013Article
- Determination of the catalytic base in family 48 glycosyl hydrolases.Applied and environmental microbiology · 2011Article
Corrections and comments
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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
The hydrolysis of cellulose is the bottleneck in cellulosic ethanol production. The cellobiohydrolase CelS from Clostridium thermocellum catalyzes the hydrolysis of cello-oligosaccharides via inversion of the anomeric carbon. Here, to examine key features of the CelS-catalyzed reaction, QM/MM (SCCDFTB/MM) simulations are performed. The calculated free energy profile for the reaction possesses a 19 kcal/mol barrier. The results confirm the role of active site residue Glu87 as the general acid catalyst in the cleavage reaction and show that Asp255 may act as the general base. A feasible position in the reactant state of the water molecule responsible for nucleophilic attack is identified. Sugar ring distortion as the reaction progresses is quantified. The results provide a computational approach that may complement the experimental design of more efficient enzymes for biofuel production.
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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.