Table 10.
Compound | Sites of Ligand | Receptor Sites | Interaction Kind | Bond Distance (Å) | Binding Energy (kcal/mol) |
The Energy of Total Free Binding (kcal/mol) |
---|---|---|---|---|---|---|
HL | O(1) | HIS 388 | H-donor | 2.87 | −1 | −7.52 |
C(12) | HIS 386 | H-pi | 4.34 | −0.8 | ||
Co-L | N(11) | HIS 214 | H-acceptor | 2.97 | −1.12 | −9.41 |
Cu-L | O(1) | HIS 388 | H-donor | 2.97 | −4.6 | −8.09 |
Ph | HIS 386 | H-pi | 4.39 | −1.6 | ||
Ni-L | Ph | HIS 214 | H-pi | 3.55 | −0.8 | −9.51 |
Ph | HIS 386 | H-pi | 4.19 | −0.6 | ||
Gd-L | N(10) | HIS 214 | H-acceptor | 3.18 | −2.3 | −8.05 |
Ph | LYS 211 | H-pi | 4.15 | −1 | ||
Ph | HIS 386 | pi-pi | 3.94 | 0 | ||
Sm-L | Ph | HIS 386 | H-pi | 4.28 | −0.8 | −10.04 |
Ph | HIS 217 | H-pi | 3.79 | −0.6 | ||
Ph | GLN 203 | H-pi | 4.47 | −0.6 |