Compound | Binding energy | Interaction | Interacting unit of the ligand | Amino acid |
---|---|---|---|---|
11d | − 9.01 | H-bond | NH–CO | Gly306 |
Hydrophobic | 1,2,3-triazol | Pro309 | ||
Hydrophobic | 1,2,3-triazol | Ser308 | ||
H-bond | O of phenoxy linker | Thr307 | ||
Hydrophobic | Phenyl of phenoxy linker | Arg312 | ||
H-bond | C=N–NH–CO | Tyr313 | ||
Hydrophobic | Indole | Arg312 | ||
π–Anion | Indole | Asp408 | ||
11n | − 8.96 | Hydrophobic | 4-Br | Val316 |
Hydrophobic | Pendant phenyl | Val305 | ||
H-bond | NH–CO | Thr301 | ||
Hydrophobic | 1,2,3-triazol | Pro309 | ||
π–Anion | 1,2,3-triazol | Glu304 | ||
Hydrophobic | Phenyl of phenoxy linker | Arg312 | ||
H-bond | C=N–NH–CO | Phe157 | ||
Hydrophobic | Indole | Phe300 |