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OJBTM
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
ABSTRACT
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