Figure 3.

The binding orientation and binding interactions of compound 3a within the binding groove of the Pks13-TE enzyme compared to the co-crystallized ligand (5V8, PDB code 5V3Y). (A). Top ranked docked pose of 3a based on PMF score (PMF score = −134.3 kcal/mol, and TBE score = −6.9 kcal/mol). (B). Top ranked docked pose of 3a based on free binding energy score (PMF score = −66.9 kcal/mol, and TBE score = −12.5 kcal/mol). (C). Binding orientation of the co-crystallized ligand. The left and middle panels shows the binding orientations of compound 3a and 5V8 within the binding groove which is shown as hydrophobic surface. Right panel shows the 2 D interaction maps of the two compounds. The interacting amino acid residues are represented as discs coloured according to the type of interactions they are forming with the enzyme.