Molecular Dynamics Simulations of A27S and K120A Mutated PTP1B Reveals Selective Binding of the Bidentate Inhibitor

Figure 4

Residue interactions and conformational changes at the active site. Residue interaction networks for the (a) WT, (b) A27S, and (c) K120A systems showing the interactions at the active site. The blue line represents the H-bond, the gray line represents the van der Waals interaction, the pink solid line represents the salt bridge, and the magenta dotted line represents the generic contact with their closest atom. The distances between (d) the Nη1 atom of Arg221 and the O1 atom of the ligand, and the Nζ atom of Lys120 and the Cγ atom of Asp181 for the (e) WT and (f) A27S systems.

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