FIGURE 7.

Snapshots taken during the MD simulation of the CsA-Mg(II) complex in water (md2), showing the octahedral coordination of the Mg²⁺ ion with the carbonyl oxygens of residues 1, 4, 5, and 6 and with the oxygens of two water molecules (W1590 and W1592). The figure also shows the H-bond between the amide proton of Abu² and the carbonyl oxygen of MeVal¹¹, and the H-bonds between the oxydril oxygen of MeBmt¹ side chain and the hydrogen of water W1592, and between the corresponding oxydril proton and the oxygen of water W549.