Figure 5.

Stability score $SS$ analysis and MMPBSA comparison of DM-ActKR, WT-ActKR and WT-HedKR bound with tetraketides and octaketides. (A) For each ligand, the average stability score $SS$ of DM-ActKR is significantly increased compared with WT-ActKR and is closer to that of WT-HedKR. (B) The total binding free energy $\Delta G_{total}$ results. The total binding free energy of DM-ActKR is shifted towards that of WT-HedKR for octaketides, but not tetraketides. (C) Non-electrostatic binding free energy $\Delta G_{vdw}$ shows similar pattern as (B). Significance levels: ns, p > 0.05; *, p <= 0.05; **, p <= 0.01; ***, p <= 0.001; ****, p <= 0.0001.