Binding information for 4hvs_ligand_3_16.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hvs_ligand_3_16.mol2 | 4hvs | 0.495495 | -8.12 | c1(ccccc1)CNc1ncccc1 | 14 |
Structure and binding mode of 4hvs_ligand_3_16.mol2(FDBF00921)
Important binding residues for 4hvs_ligand_3_16.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hvs | VAL603 | -0.76 | 0.10 | -0.66 | -0.20 | -0.86 |
| 4hvs | LYS623 | -1.70 | -0.75 | -2.45 | 0.15 | -2.30 |
| 4hvs | LEU644 | -0.86 | 0.09 | -0.77 | 0.03 | -0.74 |
| 4hvs | ILE653 | -0.46 | -0.10 | -0.56 | -0.21 | -0.77 |
| 4hvs | VAL654 | -1.44 | -0.46 | -1.9 | 0.50 | -1.39 |
| 4hvs | THR670 | -0.85 | -0.26 | -1.11 | 0.53 | -0.58 |
| 4hvs | ILE808 | -0.73 | 0.21 | -0.52 | -0.31 | -0.82 |
| 4hvs | CYS809 | -2.01 | -3.20 | -5.21 | 0.98 | -4.23 |
| 4hvs | ASP810 | -1.76 | 0.26 | -1.5 | 0.26 | -1.23 |
| 4hvs | PHE811 | -1.19 | 0.06 | -1.13 | 0.16 | -0.97 |
