Table 4. Details of the Chemical Interactions between Each of the Two Top-Ranked Molecules and the Amino Acid Residues at the Binding Site of 1LPB Highlighting the Bond Distance and the Bond Category.
| Amino acid residue: chain involved in the interaction | Bond distance (in Å) | Bond Category |
|---|---|---|
| PubChem CID: 15515703 | ||
| His 30: A | 3.3837 | Conventional hydrogen bond |
| Arg 38: A | 4.7492 | Hydrophobic |
| Ala 40: A | 5.4679 | Hydrophobic |
| Ile 248: B | 4.9569 | Hydrophobic |
| Leu 41: A | 5.0606 | Hydrophobic |
| Ile 248: B | 5.4502 | Hydrophobic |
| Arg 38: A | 3.7957 | Hydrophobic |
| PubChem CID: 132582306 | ||
| Lys 24: A | 2.1324 | conventional hydrogen bond |
| Arg 65: A | 4.0454 | electrostatic (Pi-cation) |
| Tyr 369: B | 4.9796 | hydrophobic (Pi- Pi, T-shaped) |
| Lys 367: B | 4.4472 | hydrophobic |
| Leu 41: A | 4.5674 | hydrophobic |
| Lys 42: A | 5.2725 | hydrophobic |
| Lys 42: A | 4.5527 | hydrophobic |
| Arg 65: A | 5.2355 | hydrophobic |