Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.

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 (SCCDF...

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Autores principales:	Moumita Saharay, Hong Guo, Jeremy C Smith
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2010
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/45a92198666a401ebc56241ef8a7c440
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spelling	oai:doaj.org-article:45a92198666a401ebc56241ef8a7c4402021-11-18T07:03:25ZCatalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.1932-620310.1371/journal.pone.0012947https://doaj.org/article/45a92198666a401ebc56241ef8a7c4402010-10-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/20967294/?tool=EBIhttps://doaj.org/toc/1932-6203The 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.Moumita SaharayHong GuoJeremy C SmithPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 5, Iss 10, p e12947 (2010)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Moumita Saharay Hong Guo Jeremy C Smith Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.
description	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.
format	article
author	Moumita Saharay Hong Guo Jeremy C Smith
author_facet	Moumita Saharay Hong Guo Jeremy C Smith
author_sort	Moumita Saharay
title	Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.
title_short	Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.
title_full	Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.
title_fullStr	Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.
title_full_unstemmed	Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.
title_sort	catalytic mechanism of cellulose degradation by a cellobiohydrolase, cels.
publisher	Public Library of Science (PLoS)
publishDate	2010
url	https://doaj.org/article/45a92198666a401ebc56241ef8a7c440
work_keys_str_mv	AT moumitasaharay catalyticmechanismofcellulosedegradationbyacellobiohydrolasecels AT hongguo catalyticmechanismofcellulosedegradationbyacellobiohydrolasecels AT jeremycsmith catalyticmechanismofcellulosedegradationbyacellobiohydrolasecels
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Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.

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