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. 2019 Mar 25;44(3):475–482. doi: 10.1016/j.jgr.2019.03.001

Fig. 4.

Fig. 4

Molecular docking and MD simulation of PPD and GSK-3β. (A) Three-dimensional crystal structure of the complex of PPD (CID71620663) within GSK-3β (PDB ID: 4ACC). (B) The RMSD of heavy atoms of the protein (GSK-3β, shown in red) and docking ligand (PPD, shown in blue) versus MD simulation time. (C) The crystal structure of the GSK-3β-PPD complex at 0 and 100 ns. PPD, 20(S)-protopanaxadiol; GSK-3β, glycogen synthase kinase-3β; MD, molecular dynamics; PDB, Protein Data Bank; RMSD, root-mean-square deviation.