Table 10 Binding affinity (kJ/mol) and interactions of BR4 and BA with phospholipase A2 (1KQU)
Compound Name | Binding affinity (kJ/mol) | Amino acid and ligand (BR4/BA) interactions | Bond Distances (Ã…) | Category of interaction | Types of interaction |
|---|---|---|---|---|---|
6-Phenyl-4(R)-(7-Phenyl-heptanoylamino)-hexanoic acid (BR4) | −33.89 | LYS62[H…O]BR4 | 2.870 | Hydrogen Bond;Electrostatic | Salt Bridge;Attractive Charge |
[Ca+ 2…O]BR4 | 4.024 | Electrostatic | Attractive Charge | ||
BR4[NH…N]HIS47 | 1.829 | Hydrogen Bond | Conventional Hydrogen Bond | ||
GLY29[NH…O]BR4 | 1.796 | Hydrogen Bond | Conventional Hydrogen Bond | ||
GLY31[NH…O]BR4 | 2.374 | Hydrogen Bond | Conventional Hydrogen Bond | ||
CYS28[H…O]BR4 | 2.601 | Hydrogen Bond | Carbon Hydrogen Bond | ||
VAL30[H…O]BR4 | 2.388 | Hydrogen Bond | Carbon Hydrogen Bond | ||
LYS62[H…O]BR4 | 2.941 | Hydrogen Bond | Carbon Hydrogen Bond | ||
[Ca+ 2…O]BR4 | 2.767 | Other | Metal-Acceptor | ||
[Ca+ 2…O]BR4 | 2.489 | Other | Metal-Acceptor | ||
BR4[Pi…Pi]BR4 | 4.726 | Hydrophobic | Pi-Pi T-shaped | ||
GLY29-VAL30[CON…BR4] | 4.326 | Hydrophobic | Amide-Pi Stacked | ||
BR4[Pi…Alkyl]LEU2 | 4.891 | Hydrophobic | Pi-Alkyl | ||
BR4[Pi…Alkyl]ALA17 | 4.480 | Hydrophobic | Pi-Alkyl | ||
BR4[Pi…Alkyl]ALA18 | 5.058 | Hydrophobic | Pi-Alkyl | ||
BR4[Pi…Alkyl]LEU2 | 4.483 | Hydrophobic | Pi-Alkyl | ||
Betulinic acid (BA) | −41.00 | GLY22[H…O]BA | 2.493 | Hydrogen Bond | Carbon Hydrogen Bond |
GLY29[H…O]BA | 2.714 | Hydrogen Bond | Carbon Hydrogen Bond | ||
BA[Pi…Sigma]PHE5 | 3.783 | Hydrophobic | Pi-Sigma | ||
BA[Alkyl…Alkyl]LEU2 | 5.406 | Hydrophobic | Alkyl | ||
BA[Alkyl…Alkyl]LEU2 | 4.322 | Hydrophobic | Alkyl | ||
BA[Alkyl…Alkyl]ALA18 | 3.715 | Hydrophobic | Alkyl | ||
BA[Alkyl…Alkyl]LEU2 | 3.813 | Hydrophobic | Alkyl | ||
BA[Alkyl…Alkyl]ALA18 | 3.870 | Hydrophobic | Alkyl | ||
BA[Alkyl…Alkyl]ALA18 | 3.892 | Hydrophobic | Alkyl | ||
BA[Alkyl…Alkyl]LEU2 | 4.924 | Hydrophobic | Alkyl | ||
LEU2[Alkyl…Alkyl]BA | 3.962 | Hydrophobic | Alkyl | ||
ALA17[Alkyl…Alkyl]BA | 5.402 | Hydrophobic | Alkyl | ||
ALA17[Alkyl…Alkyl]BA | 5.356 | Hydrophobic | Alkyl | ||
ALA18[Alkyl…Alkyl]BA | 3.737 | Hydrophobic | Alkyl | ||
PHE5[Pi…Alkyl]BA | 5.290 | Hydrophobic | Pi-Alkyl | ||
PHE5[Pi…Alkyl]BA | 4.239 | Hydrophobic | Pi-Alkyl | ||
HIS6[Pi…Alkyl]BA | 5.133 | Hydrophobic | Pi-Alkyl | ||
HIS6[Pi…Alkyl]BA | 4.162 | Hydrophobic | Pi-Alkyl | ||
HIS47[Pi…Alkyl]BA | 5.074 | Hydrophobic | Pi-Alkyl | ||
HIS47[Pil…Alkyl]BA | 5.073 | Hydrophobic | Pi-Alkyl | ||
TYR51[Pi…Alkyl]BA | 4.321 | Hydrophobic | Pi-Alkyl |