Table 2 Interaction mode details of the compounds 11j, 11i, and 11f.
Compound | Interaction | Interacting unit of the ligand | Amino acid |
|---|---|---|---|
11j | π-anion | Phthalimide | Glu304 |
Hydrophobic | Phthalimide | Pro309 | |
Hydrophobic | Phthalimide | Pro309 | |
H-bond | O atom of phenoxy | Asn241 | |
π-cation | Phenyl ring of phenoxy | His279 | |
H-bond | 1,2,3-Triazole | His239 | |
π-cation | 1,2,3-Triazole | His239 | |
H-bond | C = O unit of acetamide | Arg312 | |
Hydrophobic | 4-Br of N-phenylacetamide | Phe158 | |
Hydrophobic | Phenyl ring of N-phenylacetamide | Arg312 | |
11i | Hydrophobic | Phthalimide | Val305 |
Hydrophobic | Phthalimide | Pro309 | |
Hydrophobic | Phenyl ring of phenoxy | Pro309 | |
H-bond | 1,2,3-Triazole | Asn241 | |
π-cation | 1,2,3-Triazole | His279 | |
Hydrophobic | 1,2,3-Triazole | His239 | |
Non-classical H-bond | C = O unit of acetamide | Phe157 | |
H-bond | NH unit of acetamide | Phe157 | |
Hydrophobic | 2-Cl of N-phenylacetamide | Phe311 | |
Hydrophobic | 2-Cl of N-phenylacetamide | Tyr313 | |
Hydrophobic | 2-Cl of N-phenylacetamide | Arg312 | |
Hydrophobic | 6-Cl of N-phenylacetamide | Phe157 | |
π-anion | Phenyl ring of N-phenylacetamide | Asp408 | |
Hydrophobic | Phenyl ring of N-phenylacetamide | Arg312 | |
11f. | Hydrophobic | Phthalimide | Pro309 |
Hydrophobic | Phthalimide | Pro309 | |
π-anion | Phenyl ring of phenoxy | Glu304 | |
Non-classical H-bond | 1,2,3-Triazole | Phe311 | |
Non-classical H-bond | 1,2,3-Triazole | Arg312 | |
H-bond | C=O unit of acetamide | Asn241 | |
Unfavorable | C=O unit of acetamide | Asp408 | |
H-bond | NH unit of acetamide | Asp408 | |
H-bond | NH unit of acetamide | Phe157 |
