Table 4 Docking score and intermolecular interactions of Aegeline with BAX PDB ID: 4ZIG, BCL2(PDB ID: 8FY1), CASPASE 3 (PDB ID: 5IAG), CASPASE 9 (PDB ID: 1NW9) from PLIP.
Targets | Protein Id | Binding energy kcal/mol | Type of Interaction | Residue ID | Distance Å |
|---|---|---|---|---|---|
BAX | 4zig | −7.47 | Hydrophobic Interactions | ILE19A | 3.66 |
ILE19A | 3.71 | ||||
THR22A | 3.91 | ||||
LEU26A | 3.63 | ||||
LEU59A | 3.73 | ||||
LEU63A | 3.75 | ||||
TRP107A | 3.56 | ||||
VAL110A | 3.72 | ||||
VAL111A | 3.6 | ||||
PHE114A | 3.68 | ||||
BCL2 | 8FY1 | −6.568 | Hydrophobic Interactions | PHE76A | 3.56 |
TRP88A | 3.9 | ||||
TRP88A | 3.4 | ||||
PHE91A | 3.88 | ||||
PHE91A | 3.69 | ||||
TYR98A | 3.49 | ||||
ILE109A | 3.76 | ||||
ILE109A | 3.55 | ||||
ILE109A | 3.87 | ||||
TYR112A | 3.84 | ||||
TYR112A | 3.85 | ||||
TRP117A | 3.54 | ||||
Hydrogen Bonds | TRP117A | 3.46 | |||
CASPASE 3 | 5IAG | −6.916 | Hydrophobic Interactions | TYR204A | 3.8 |
TYR204A | 3.39 | ||||
TRP206A | 3.76 | ||||
PHE256A | 3.37 | ||||
Hydrogen Bonds | ARG207A | 2.35 | |||
ARG207A | 2.74 | ||||
ARG207A | 2.8 | ||||
SER209A | 2.92 | ||||
SER209A | 2.26 | ||||
PHE250A | 2.3 | ||||
π-Stacking | TRP206A | 3.69 | |||
CASPASE9 | 1NW9 | −6.888 | Hydrophobic Interactions | LEU244B | 3.76 |
LEU244B | 3.72 | ||||
LYS328A | 3.8 | ||||
Hydrogen Bonds | ARG258A | 2.36 | |||
CYS303A | 2.67 | ||||
GLY304A | 2.66 | ||||
π-Stacking | TYR324A | 5.29 |
