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Representation of the modeled three-dimensional structure of HSP18 when docked with ATP molecule.

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posted on 26.03.2015 by Sandip Kumar Nandi, Ayon Chakraborty, Alok Kumar Panda, Sougata Sinha Ray, Rajiv Kumar Kar, Anirban Bhunia, Ashis Biswas

(A) Ribbon representation of docked complex i.e. HSP18 with ATP molecule. Key residues involved in forming hydrogen bonding with ATP molecule are shown in white color code and those involved in making hydrophobic contacts are shown in blue color code. (B and C) Representation of vacuum generated electrostatic potential of protein surface in presence of ATP. The electropositive surface/region is represented with blue color, electronegative surface/region is represented with red color and hydrophobic surface/region is presented with white color (with mesh representing the van der Waal radii). The terminal phosphate group (γ-PO4) of ATP molecule is found to be in close proximity of electropositive counters.