Binding information for 4hvs_ligand.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hvs_ligand.mol2 | 4hvs | 0.503401 | -10.71 | c1cnc2[nH]cc(c2c1)Cc1cnc(cc1)NCc1ccc(cc1)C(F)(F)F | 29 |
Structure and binding mode of 4hvs_ligand.mol2(FDBF00921)
Important binding residues for 4hvs_ligand.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hvs | TRP557 | -1.36 | -0.40 | -1.76 | 1.34 | -0.43 |
| 4hvs | LEU595 | -1.35 | -0.21 | -1.56 | 0.16 | -1.41 |
| 4hvs | VAL603 | -1.04 | 0.06 | -0.98 | -0.33 | -1.31 |
| 4hvs | VAL620 | -0.10 | 0.26 | 0.16 | -0.47 | -0.31 |
| 4hvs | ALA621 | -1.08 | -0.23 | -1.31 | 0.22 | -1.09 |
| 4hvs | LYS623 | -1.82 | 2.01 | 0.19 | -2.59 | -2.40 |
| 4hvs | LEU644 | -0.96 | 0.01 | -0.95 | 0.17 | -0.78 |
| 4hvs | ILE653 | -1.04 | -0.32 | -1.36 | -0.12 | -1.48 |
| 4hvs | VAL654 | -2.12 | -0.66 | -2.78 | 0.61 | -2.17 |
| 4hvs | THR670 | -1.29 | -0.08 | -1.37 | 0.59 | -0.78 |
| 4hvs | GLU671 | -0.28 | -3.65 | -3.93 | 2.40 | -1.53 |
| 4hvs | TYR672 | -1.61 | -1.27 | -2.88 | 0.69 | -2.18 |
| 4hvs | CYS673 | -0.61 | -2.77 | -3.38 | 1.48 | -1.90 |
| 4hvs | GLY676 | -0.37 | 0.31 | -0.06 | -0.40 | -0.46 |
| 4hvs | LEU799 | -1.40 | -0.14 | -1.54 | -0.05 | -1.59 |
| 4hvs | ILE808 | -1.04 | -0.11 | -1.15 | 0.01 | -1.13 |
| 4hvs | CYS809 | -2.57 | -2.18 | -4.75 | 0.57 | -4.18 |
| 4hvs | ASP810 | -1.87 | -1.48 | -3.35 | 1.85 | -1.50 |
| 4hvs | PHE811 | -2.24 | -0.11 | -2.35 | 0.61 | -1.74 |
