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[Preprint]. 2023 Sep 19:2023.03.24.533986. [Version 3] doi: 10.1101/2023.03.24.533986

Figure 3. Predicted docking of select berberine analogs in the MexYPAO1 binding pocket reveals potential ligand-specific interactions.

Figure 3.

Docking of (a) berberine and the top three ligands of interest (b) Ber-C3 [5], (c) Ber-C12 [9], and (d) Ber-pAr [10] in the MexYPAO1 binding pocket spanning from the PBP to the DBP. Berberine docks in the DBP at the switch loop, Ber-C3 [5] and Ber-C12 [9] show preference for docking in the DBP, and Ber-pAr [10] spans the PBP and DBP.