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. 2019 Nov 20;9(12):755. doi: 10.3390/biom9120755

Figure 7.

Figure 7

A putative binding mode of 9 in the active site of iNOS. (A) Superposition of the docked pose of 9 onto the co-crystalized pose of the inhibitor AR-C124355 in the active site of iNOS oxygenase (PDB id: 3E6O). The colors of the molecules are presented by atom type except for carbon atoms. The carbon atoms are colored green-blue (AR-C124355), yellow (9), and gray (amino acids); nitrogen is blue, oxygen is red, fluorine is green, hydrogen is white, and iron is light blue. (B) A docking pose of 9 fitted in the lipophilic domain. The amino acid residues involved in hydrogen bonds (H-bonds) are labeled and H-bonds are represented by purple dotted lines. The lipophilic potential surface, calculated by MOLCAD™ (a module in Sybyl-X 2.1.1), for heme and phenol moiety of 9 are stacked in parallel. (C) A view rendered in space-filling spheres, revealing a parallel stacking interaction between 9 and the co-factor heme. The atoms of docked 9 and heme are represented in Van der Waals spheres generated by Corey-Pauling-Koltun (CPK) rendering method.