Int. J. Integ. Biol., 2009, 8(5): 19-24Comparison in motional properties of Staphylococcus aureus exfoliative toxins A and B as revealed by their MD simulationMondal UK, Sen A, Bothra AKExfoliative (epidermolytic) toxins (ETs) of Staphylococcus
aureus can cause severe and life threatening illness in extremely premature
neonates. Two serologically distinct forms of exfoliative toxin exist and have
been designated as ETA and ETB. To understand the motional properties and mode
of action of Staphylococcus aureus exfoliative toxins A and B, molecular
dynamics simulation are carried out using the software GROMACS. From the
time evolution RMSD, RMSF and Radius of gyration, it is found that the toxin A
and B are not much flexible and it is also indicated by principal component
analysis. Pro192 and val183 is key residue towards the activity of toxin A and
toxin B respectively. It is seen dihedral angle psi of Pro192 of toxin A is
free to rotate without involvement of much energy and its becomes active after
a conformational triggering of this dihedral but Val 183, the corresponding
residue of toxin B, shows very less conformational freedom.
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