Table 12 Binding affinity, interaction type, bond type and distances in some complexes
Complex | Binding affinity (kcal/mol) | Amino acid | Bond type | Interaction | Bond Distance(A0) |
|---|---|---|---|---|---|
9 | −9.3 | THR19 | Hydrogen Bond | Conventional Hydrogen Bond | 2.74925 |
GLY21 | Hydrogen Bond; Halogen | Conventional Hydrogen Bond; Halogen (Fluorine) | 2.4619 | ||
ARG53 | Hydrogen Bond; Halogen | Conventional Hydrogen Bond; Halogen (Fluorine) | 2.98056 | ||
CYS89 | Hydrogen Bond | Conventional Hydrogen Bond | 3.34925 | ||
GLY18 | Hydrogen Bond | Carbon Hydrogen Bond | 3.35524 | ||
ILE17 | Hydrogen Bond | Carbon Hydrogen Bond | 3.59598 | ||
ASP150 | Halogen | Halogen (Fluorine) | 3.33001 | ||
ASP150 | Electrostatic | Pi-Anion | 4.20988 | ||
PHE22 | Hydrophobic | Pi-Pi T-shaped | 5.96743 | ||
ILE17 | Hydrophobic | Alkyl | 5.00307 | ||
VAL25 | Hydrophobic | Alkyl | 5.43404 | ||
LEU139 | Hydrophobic | Alkyl | 4.42983 | ||
ILE17 | Hydrophobic | Alkyl | 3.89836 | ||
PHE22 | Hydrophobic | Pi-Alkyl | 5.15308 | ||
TYR88 | Hydrophobic | Pi-Alkyl | 4.67658 | ||
ALA23 | Hydrophobic | Pi-Alkyl | 4.44028 | ||
2 | −9.3 | LYS134 | Hydrogen Bond | Conventional Hydrogen Bond | 1.91438 |
GLY18 | Hydrogen Bond | Carbon Hydrogen Bond | 3.50504 | ||
ASP150 | Hydrogen Bond | Carbon Hydrogen Bond | 3.40604 | ||
THR19 | Hydrogen Bond | Carbon Hydrogen Bond | 3.35007 | ||
PHE22 | Hydrophobic | Pi-Sigma | 3.72576 | ||
ALA23 | Hydrophobic | Alkyl | 3.10836 | ||
ALA38 | Hydrophobic | Alkyl | 4.3497 | ||
ILE17 | Hydrophobic | Alkyl | 5.0501 | ||
VAL25 | Hydrophobic | Alkyl | 4.61294 | ||
LEU139 | Hydrophobic | Alkyl | 4.86094 | ||
VAL25 | Hydrophobic | Pi-Alkyl | 4.17368 | ||
ALA38 | Hydrophobic | Pi-Alkyl | 4.84776 | ||
LEU86 | Hydrophobic | Pi-Alkyl | 5.45664 | ||
ILE149 | Hydrophobic | Pi-Alkyl | 4.54951 | ||
17 | −8.9 | GLY21 | Hydrogen Bond | Conventional Hydrogen Bond | 2.62202 |
ILE17 | Hydrophobic | Pi-Sigma | 3.47363 | ||
ILE17 | Hydrophobic | Alkyl | 4.41825 | ||
LEU139 | Hydrophobic | Pi-Alkyl | 5.25912 |