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

Figure 2

Overall conformational changes of WT, A27S and K120A systems in MD simulation. (a) The RMSD profiles for the backbone atoms of the WT, A27S, and K120A system. (b) The RMSD profiles for the side-chain atoms of the WT, A27S, and K120A system obtained from 50 ns MD simulations. The residues 28-32, YRD-motif, and the loop 110-122 were labeled. Dynamic cross-correlation matrices of residue fluctuation from the equilibrated simulations of the (c) WT, (d) A27S, and (e) K120A system.

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