Figure 4

Correolide in model 1/3/5 of Kv1.3. A and B, The side and intracellular views of 12 energetically best structures obtained from 20,000 randomly generated starting positions of correolide, in which its mass center occurred within a cylinder of 16 Å in diameter and 16 Å in length. C and D, The lowest-energy binding mode of correolide with 3 acetoxy groups chelating K+ ion in position 5. Side chains of correolide-sensing residues found by Hanner et al. [15] are shown as sticks. E-G, The close-up view at structures with the most favorable ligand-receptor energy, whose characteristics are given in Table 2. The K+ ion in position 5 is chelated by three acetoxy groups (E), an acetoxy group and the ether group from the seven-membered ring (F), and epoxy and acetyl groups (G).