Fig. 2

Microscopic binding of the highest scoring compound to amino acid residues near the active site of the target protein. Green circles and lines represent conventional hydrogen bonds; light blue circles and lines represent carbon hydrocarbon bonds; orange circles and lines represent π–cation interactions; pink circles and lines represent alkyls; and light pink circles and lines represent π–alkyl interactions. The letter and the number under the amino acid represent the abbreviated name and the primary structure of theamino acid sequence