Table 9 Ligands, binding affinity, H-bond, and hydrophobic interaction between high binding score compounds and receptor
Ligands | Binding affinity (kcal/mol) | Hydrogen bond | Hydrophobic interaction | |
|---|---|---|---|---|
Amino acid | Bond distance (Å) | |||
1 | − 7.0 | VAL6 | 3.00958 | TYR107,PRO101, VAL6 |
2 | − 7.0 | TRP24,ASN22, ASN20 | 3.01414, 2.40177, 2.19411 | TRP24,TRP24, TRP24,TYR37 |
5 | − 7.1 | ASN113,GLN121 | 2.58292,2.0082 | THR111,LYS147, ALA140 |
7 | − 7.5 | TYR63 | 2.86621 | TYR107,PRO101 |
13 | − 7.0 | ASN113,GLN121,SER117 | 2.53428,1.91709 3.41568 | THR111,LYS147, ALA140 |
24 | − 7.4 | GLY58,VAL6 | 2.96167,3.07231 | GLY5,GLY58,ASP59,PRO101,VAL6 |
30 | − 6.9 | ASN22,ASN20 | 2.32547,2.16498 | TRP24,TRP24, TYR37 |
31 | − 7.1 | ASN22,ASN20 | 2.13643,2.13056 | TRP24,TRP24, TRP24 |