Investigation on the Binding and Conformational Change of All-trans-Retinoic Acid with Peptidyl Prolyl cis/trans Isomerase Pin1 Using Spectroscopic and Computational Techniques

Figure 4

MD simulations of Pin1-ATRA complex. (a) RMSD of Pin1 and Pin1-ATRA complex during 50 ns MD simulation. (b) RMSD of ATRA during 50 ns MD simulation. (c) RMSF of Pin1 and Pin1-ATRA complex during last 5 ns MD simulation. (d) Rg of Pin1 and Pin1-ATRA complex during 50 ns MD simulation. (e) Hydrogen bonds of Pin1-ATRA complex during 50 ns MD simulation. (f) Residues energy decomposition of Pin1-ATRA complex during 50 ns MD simulation.

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