Figure 4. Best predicted pose for luteolin (panel A) at the tACE binding site and the relative location to experimental poses for the ACE inhibitors lisinopril (panel B), enalaprilat (panel C), and captopril (panel D).

All of the panels in this figure are in the same relative orientation to allow for easier comparisons between the poses. Residues at the ACE binding site are colored according to the subsite where they belong (i.e., residues from the S2′, S2′/S1′, S1′, S1 and S1/S2 subsites are colored in red, cyan, magenta, green, brown, white and yellow, respectively). Other important residues that have not been classified in any pocket are colored in white. Carbon atoms for the ligands are shown in yellow to make them more easily distinguishable from the binding site residues. Dashed lines are used to show intermolecular hydrogen bonds (in red) or charge-charge interactions (in blue).