Table 2 Compounds (SKYa–SKYg), docking score, interacting residues and close contact residues
Comp | Docking score | Interacting residues | Close contact residues |
|---|---|---|---|
SKYa | − 2.754 | – | HIS51, ASP75, TYR150, GLY151, ASN152, GLY153, SER135, PRO132, SER131, PHE130, LEU128 |
SKYb | − 2.960 | HIS51 (H bond) and (two π-cation) | ASP75, VAL154, GLY153, ASN152, GLY151, TYR150, HIS51, LEU128, PHE130, SER131, PRO132, SER135 |
SKYc | − 3.905 | GLY153 (H bond), PHE130 (H bond), HIS51 (π–π stacking and π-cation) | HIS51, GLY153, GLY151, TYR150, LEU128, PHE130, SER131, PRO132, SER135 |
SKYd | − 3.964 | PHE130 (H bond), HIS51 (π–π stacking and π-cation) | HIS51, GLY153, GLY151, TYR150, LEU128, PHE130, SER131, PRO132, SER135 |
SKYe | − 3.889 | GLY153 (H Bond), PHE130 (H Bond), HIS51 (π–π stacking and π-cation) | GLY153, GLY151, TYR150, LEU128, PHE130, SER131, PRO132, SER135 |
SKYf | − 4.014 | GLY153 (H bond), PHE130 (H bond), HIS51 (π–π stacking and π-cation) | HIS51, ASP75, GLY153, ASN152, GLY151, TYR150, LEU, PHE130, SER131, PRO132, THR134, SER135 |
SKYg | − 2.992 | GLY151 and LEU128 (H bond) | HIS51, ASP75, GLY153, ASN152, GLY151, TYR150, SER135, PRO132, SER131, PHE130, ASP129, LEU128 |