Table 3. Binding Affinity, Interacted Residues, and Hydrogen Bond Interactions with the Distance between 3-HBA and the S. aureus AgrA and SarAa.
| 3-hydroxybenzoic
acid |
||||||
|---|---|---|---|---|---|---|
| PDB ID | binding affinity (kcal/mol) | binding site amino acid | hydrogen bonding | H-bond length (Å) H-A | H-bond length (Å) D-A | hydrophobic contacts |
| 4G4K (S. aureus AgrA) | –4.4 | ILE143, GLU144, LEU145, LYS146, PHE182, TYR183, GLY184, ASN185, GLU188, and LEU192 | GLU144 (A) and ASN185 (A) | 2.20 and 2.89 | 3.01 and 3.12 | ILE143, LEU145, LYS146, PHE182, TYR183, GLY184, GLU188, and LEU192-4554.59 |
| 2FNP (S. aureus SarA) | –4.1 | GLU129, PHE130, ARG210, LYS213, ARG214, and GLU217 | GLU129 (A) and ARG210 (A) | 2.33 2.96 | 3.22 and 3.10 | GLU129, PHE130, LYS213, ARG214, and GLU217 |
a
H = hydrogen; A = acceptor; D = donor; and Å = radius.