Table 2. Distance Criteria Used in Defining Specific Interactions between Drug and hERG Model Pore Residues in Low Energy Score Docked Poses.
interaction | distance criteria |
---|---|
parallel π–π | ring centers within 4.5 Å |
T-shaped π–π | aromatic H – ring center distance within 4 Å |
cation-π | protonated N or adjacent CH within 4 Å of aromatic ring center |
H-bond | OH-X or NH-X within 2.5 Å (X is H-bond acceptor) |
cation in K+ site | protonated N atom within 3 Å of cavity K+ site |