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. 2021 Jun 16;12(1):246–261. doi: 10.1016/j.apsb.2021.06.008

Figure 5.

Figure 5

Cys295 residue is an allosteric regulatory site of PHGDH. (A) A representative conformation of the WA-mediated allosteric effect of PHGDH protein (PDB: 2G76) after a 100 ns molecular dynamics (MD) simulation. PHGDH protein alone (Cap-inside) is shown by the yellow ribbon model, WA–PHGDH complex (Cap-outside) is shown by the gray ribbon model. (B) RMSD values (Å) of PHGDH alone and WA-PHGDH complex in 100 ns MD simulation. (C) Calculation RMSF (Å) for free PHGDH protein and WA–PHGDH complex. (D) Hydrogen bonds between WA and the binding pocket in the substrate-binding domain were identified by the MD simulation.