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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