Figure 3.

Binding site of the catalytic subunit of cAMP-dependent protein kinase in a complex with isoquinolinesulfonyl inhibitor H8. The X-ray structure of the protein and the ligand H8 are shown in cyan cartoon and cyan sticks, respectively; water molecules are shown in cyan dots (PDB ID 1YDS). The ligand H8 and five selected water molecules close to the ligand after AMMOS2 case 1 minimization are shown in salmon. The ligand H8 and all water molecules within 6 Å around the ligand after AMMOS2 case 1 minimization are shown in magenta.