Figure 3.

Snapshot from unbiased molecular dynamics simulations showing contact between the carboxylate group of betulinic acid and the catalytic Zn${}^{2+}$ ion of BaP1. Betulinic acid and indicated residues of BaP1 are are shown in a bonds representation with their carbon atoms colored cyan and gray, respectively. H, N, and O atoms are white, blue, and red. The Zn${}^{2+}$ ion is shown as a gray sphere. The protein secondary structure is represented in gray.