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Online Journal of Bioinformatics ©
Volume 12(1):107-114, 2011
Molecular docking for substrate stabilization in Thermomyces lanuginosus 11 xylanases.
MVK Karthik, Smriti Shrivastava, Pratyoosh Shukla
Birla Institute of Technology, Mesra, Ranchi, Jharkhand, India
Karthik MVK, Shrivastava S, Shukla P, Molecular docking for substrate stabilization in Thermomyces lanuginosus 11 xylanases, Online J Bioinformatics, 12(1):107-114, 2011. Xylanases are used in the pulp and paper industries for bio-bleaching. Here, we report a mutant of a family 11 xylanase from Thermomyces lanuginosus with a mutation (Y77W) in the active center that could be further stabilized by the substrate. Molecular docking between family 11 xylanases from T. lanuginosus and different xylans as substrates was performed. Endo-1,4-beta-xylanase(1YNA) and a model mutant were docked with xylobiose and beta-D-xylopyranose. The docking scores were −203.86 and −132.19; −213.68 and −140.78 for beta-D-xylopyranose and xylobiose, respectively.
Key words: Xylanases xylan, substrate stabilization, molecular docking