Fig. 5.

(a) Decomposition of the MM energy plot highlighting the “hotspot” residues on C5a contributing toward the overall binding free energy of C5a-prednisone complex. (b) Schematic illustration of the intermolecular interaction observed in a representative C5a-prednisone complex. Amino acids involved in only hydrophobic interaction and the amino acids involved in both hydrophobic and electrostatic interactions are respectively coloured in green and blue. The amino acids coloured in orange are also involved in “alkyl-π” interactions. The green dotted arrows indicate the directionality of the hydrogen bonds.