Ligand | GlideScore (kcal/mol) | Moiety of ligand | Type of interaction | Residue |
---|---|---|---|---|
1 | − 7.500 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
COOH | H-bound | Tyr355 | ||
Phenyl | Pistacking | Tyr355 | ||
2 | − 7.811 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
COOH | H-bound | Tyr355 | ||
Pyridine | H-bound | Ser353 | ||
3 | − 7.542 | COOH | H-bound | Arg120 |
4 | − 7.009 | COOH | H-bound | Arg120 |
COOH | H-bound | Tyr355 | ||
Phenyl | p stacking | Tyr355 | ||
5 | − 8.096 | COOH | H-bound | Arg120 |
COOH | H-bound | Tyr355 | ||
6 | − 7.525 | COOH | H-bound | Arg120 |
COOH | H-bound | Tyr355 | ||
7 | − 5.755 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
Phenyl | stacking | Tyr355 | ||
8 | − 8.152 | COOH | H-bound | Ser530 |
9 | − 7.912 | COOH | H-bound | Arg120 |
COOH | H-bound | Tyr355 | ||
2-Cl | Halogen bond | His90 | ||
10 | − 8.892 | COOH | H-bound | Arg120 |
COOH | H-bound | Tyr355 | ||
11 | − 7.304 | COOH | H-bound | Arg120 |
COOH | H-bound | Tyr355 | ||
Phenyl | stacking | Tyr355 | ||
4-Cl | Halogen bond | Ile517 | ||
4-Cl | Halogen bond | Phe518 | ||
12 | − 7.903 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
COOH | H-bound | Tyr355 | ||
Pyridine | H-bound | Ser353 | ||
Pyridine | -cation | Tyr | ||
4-Cl | Halogen bond | His90 | ||
13 | − 7.941 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
COOH | H-bound | Tyr355 | ||
4-Cl | Halogen bond | Phe518 | ||
14 | − 7.903 | COOH | H-bound | Tyr385 |
15 | − 7.002 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
Phenyl | stacking | Tyr355 | ||
4-Br | Halogen bond | Phe518 | ||
16 | − 7.162 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
COOH | H-bound | Tyr355 | ||
Phenyl | stacking | Tyr355 | ||
17 | − 7.377 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
Phenyl | stacking | Tyr355 | ||
18 | − 7.857 | COOH | H-bound | Arg120 |
COOH | H-bound | Tyr355 | ||
19 | − 7.051 | COOH | H-bound | Arg120 |
COOH | H-bound | Arg120 | ||
COOH | H-bound | Tyr355 | ||
NO2 | H-bound | Ile517 | ||
NO2 | H-bound | Phe518 | ||
Phenyl | stacking | Tyr355 | ||
20 | − 5.944 | COOH | H-bound | Arg120 |
COOH | H-bound | Tyr385 | ||
21 | − 8.617 | COOH | H-bound | Ser530 Tyr385 Tyr355 |
COOH | H-bound | |||
naphtyl | stacked | |||
22 | − 7.932 | COOH | H-bound | Arg120 Ar120 |
COOH | H-bound | |||
23 | − 8.625 | COOH | H-bound | Arg120 Tyr355 |
COOH | H-bound |