Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum

Endoglucanase is one of the three enzymes required to synergistically hydrolyze cellulose to sugar monomers which can be fermented into ethanol. Hence efforts to improve the efficiency of this enzyme, using experimental and computational approaches have been continuing vigorously. We have cloned...

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Main Authors:	Ibrahim Ali , Noorbatcha, Ahmad, Abdul Aziz, Hamzah, Mohd. Salleh
Format:	Conference or Workshop Item
Language:	English English English
Published:	2013
Subjects:	TP248.13 Biotechnology
Online Access:	http://irep.iium.edu.my/34146/ http://irep.iium.edu.my/34146/5/ICBIOE_2013_Cover_Page_till_Table_of_contents.pdf http://irep.iium.edu.my/34146/10/Docking_EGfo_ICBioE2013_Proceedings_pp651-654.pdf http://irep.iium.edu.my/34146/4/Brochure.pdf

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recordtype	eprints
spelling	iium-341462014-01-15T02:54:37Z http://irep.iium.edu.my/34146/ Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum Ibrahim Ali , Noorbatcha Ahmad, Abdul Aziz Hamzah, Mohd. Salleh TP248.13 Biotechnology Endoglucanase is one of the three enzymes required to synergistically hydrolyze cellulose to sugar monomers which can be fermented into ethanol. Hence efforts to improve the efficiency of this enzyme, using experimental and computational approaches have been continuing vigorously. We have cloned an endoglucanase, FOegI, which is same as the well characterized endoglucanase I from Fusarium oxysporum (PDB ID: 3OVW), except for two mutations. As an attempt to improve the substrate binding characteristics of FOegI, we have carried computational molecular docking studies to understand the interactions in the active site regions and to suggest mutations to improve the binding characteristics. The docking of ligands into active site was carried out using Lamarkian genetic algorithm with a fast, simplified potential of mean force (PMF) to evaluate the docking efficiency. The two substrate used in this study are cellobiose and cellotetraose. The active site is confirmed by comparing the docked structure with the available experimental structures. Cellotetraose was found have stronger binding than cellobiose. Keywords: Fusarium oxysporum, Endoglucanase 1, FOegI, Molecular Docking. 2013-07-02 Conference or Workshop Item PeerReviewed application/pdf en http://irep.iium.edu.my/34146/5/ICBIOE_2013_Cover_Page_till_Table_of_contents.pdf application/pdf en http://irep.iium.edu.my/34146/10/Docking_EGfo_ICBioE2013_Proceedings_pp651-654.pdf application/pdf en http://irep.iium.edu.my/34146/4/Brochure.pdf Ibrahim Ali , Noorbatcha and Ahmad, Abdul Aziz and Hamzah, Mohd. Salleh (2013) Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum. In: International Conference on Biotechnology Engineering (ICBioE2013), 2-4 July, 2013, Kuala Lumpur, Malaysia.
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English English
topic	TP248.13 Biotechnology
spellingShingle	TP248.13 Biotechnology Ibrahim Ali , Noorbatcha Ahmad, Abdul Aziz Hamzah, Mohd. Salleh Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum
description	Endoglucanase is one of the three enzymes required to synergistically hydrolyze cellulose to sugar monomers which can be fermented into ethanol. Hence efforts to improve the efficiency of this enzyme, using experimental and computational approaches have been continuing vigorously. We have cloned an endoglucanase, FOegI, which is same as the well characterized endoglucanase I from Fusarium oxysporum (PDB ID: 3OVW), except for two mutations. As an attempt to improve the substrate binding characteristics of FOegI, we have carried computational molecular docking studies to understand the interactions in the active site regions and to suggest mutations to improve the binding characteristics. The docking of ligands into active site was carried out using Lamarkian genetic algorithm with a fast, simplified potential of mean force (PMF) to evaluate the docking efficiency. The two substrate used in this study are cellobiose and cellotetraose. The active site is confirmed by comparing the docked structure with the available experimental structures. Cellotetraose was found have stronger binding than cellobiose. Keywords: Fusarium oxysporum, Endoglucanase 1, FOegI, Molecular Docking.
format	Conference or Workshop Item
author	Ibrahim Ali , Noorbatcha Ahmad, Abdul Aziz Hamzah, Mohd. Salleh
author_facet	Ibrahim Ali , Noorbatcha Ahmad, Abdul Aziz Hamzah, Mohd. Salleh
author_sort	Ibrahim Ali , Noorbatcha
title	Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum
title_short	Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum
title_full	Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum
title_fullStr	Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum
title_full_unstemmed	Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum
title_sort	molecular docking of cellobiose and cellotetraose into an endoglucanase from fusarium oxysporum
publishDate	2013
url	http://irep.iium.edu.my/34146/ http://irep.iium.edu.my/34146/5/ICBIOE_2013_Cover_Page_till_Table_of_contents.pdf http://irep.iium.edu.my/34146/10/Docking_EGfo_ICBioE2013_Proceedings_pp651-654.pdf http://irep.iium.edu.my/34146/4/Brochure.pdf
first_indexed	2023-09-18T20:49:16Z
last_indexed	2023-09-18T20:49:16Z
_version_	1777409884265906176

Molecular docking of Cellobiose and Cellotetraose into an Endoglucanase from Fusarium oxysporum

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