Binding information for 3hc8_ligand_1_5.mol2(FDBF01190)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hc8_ligand_1_5.mol2 | 3hc8 | 0.705882 | -6.42 | c1ccc(nc1)OC | 8 |
Structure and binding mode of 3hc8_ligand_1_5.mol2(FDBF01190)
Important binding residues for 3hc8_ligand_1_5.mol2(FDBF01190)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hc8 | LEU765 | -0.61 | 0.34 | -0.27 | -0.21 | -0.48 |
| 3hc8 | ALA767 | -0.90 | -0.63 | -1.53 | 0.03 | -1.51 |
| 3hc8 | ILE768 | -2.10 | 0.06 | -2.04 | 0.08 | -1.95 |
| 3hc8 | GLN775 | -0.65 | -0.13 | -0.78 | 0.37 | -0.41 |
| 3hc8 | ILE778 | -0.85 | 0.16 | -0.69 | -0.05 | -0.75 |
| 3hc8 | ALA779 | -0.65 | 0.03 | -0.62 | -0.05 | -0.67 |
| 3hc8 | VAL782 | -1.18 | -0.24 | -1.42 | -0.05 | -1.47 |
| 3hc8 | GLN817 | -0.78 | -2.48 | -3.26 | 1.58 | -1.68 |
| 3hc8 | PHE820 | -0.50 | -0.20 | -0.7 | 0.23 | -0.47 |
