Figure 4.

Superposition of modeled binding mode of compound 21. (A) Compound 21 and the crystal structure of compound 4 in complex with FES. The drawing style of the crystal structure (FES/compound 4) and its colors are the same as in Figure 1. Compound 21 is shown as a ball-and-stick model in green. Its molecular surface is also shown. (B) Additional interactions observed between FES and cyclized atoms of compound 21 (docked model; green): cyan dashed lines are the CH/π interaction between A588 Cβ or L690 Cδ1 and the center of the cyclized ring (pale cyan sphere). Violet dashed lines are interactions between M636 Cβ, Sδ, or Cε and aromatic CHs. Distances of the additional interactions are in Ångstrom units.