Figure 5
Structural depiction of chebulinic acid, DENV E protein homodimer, and their docked conformations. (a) Two-dimensional structure of chebulinic acid (CA), wherein the carbon, oxygen, and hydrogen atoms are depicted in olive green, red, and white colors, respectively. (b) Surface diagram of DENV E homodimer with docked conformations of CA molecules. The backbone of the homodimer chains A and B are represented in blue and pink colors, respectively. The glycans on the surface of E protein are represented in sticks with carbon backbone depicted in cyan color. The CA molecules docked at Kl β-hairpin loop, fusion peptide, and EDIII-EDI pockets are shown in sticks with green, yellow, and orange carbon color schemes. The oxygen and hydrogen atoms of the CA are depicted in red and white colors, respectively. This diagram has been prepared using the molecular visualization system PyMOL47. Schematic depiction of DENV E-CA interactions at (c) Kl β-hairpin loop pocket, (d) fusion peptide pocket, (e) EDIII-EDI pocket that is mediated by hydrogen bonds (dashed green lines) and by hydrophobic contacts (red arcs with spokes). These diagrams are generated by the LigPlot software45,46.
