Binding information for 4hvs_ligand_3_19.mol2(FDBF00167)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hvs_ligand_3_19.mol2 | 4hvs | 0.828571 | -7.27 | c1(ccc(cc1)C(F)(F)F)C[NH3+] | 12 |
Structure and binding mode of 4hvs_ligand_3_19.mol2(FDBF00167)
Important binding residues for 4hvs_ligand_3_19.mol2(FDBF00167)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hvs | TRP557 | -1.33 | -15.78 | -17.11 | 16.17 | -0.94 |
| 4hvs | GLU640 | -0.51 | -25.48 | -25.99 | 21.15 | -4.84 |
| 4hvs | LEU644 | -0.87 | -15.47 | -16.34 | 15.57 | -0.77 |
| 4hvs | HIS650 | -0.04 | -13.18 | -13.22 | 12.89 | -0.34 |
| 4hvs | ILE653 | -1.01 | 1.50 | 0.49 | -1.18 | -0.69 |
| 4hvs | VAL654 | -1.11 | -2.32 | -3.43 | 2.73 | -0.70 |
| 4hvs | GLU671 | -0.04 | -16.86 | -16.9 | 16.54 | -0.35 |
| 4hvs | HIS790 | -0.74 | -13.52 | -14.26 | 13.92 | -0.34 |
| 4hvs | ILE808 | -0.96 | -1.19 | -2.15 | 1.41 | -0.73 |
| 4hvs | CYS809 | -1.71 | 3.07 | 1.36 | -2.26 | -0.91 |
| 4hvs | ASP810 | -1.26 | -27.07 | -28.33 | 26.00 | -2.33 |
| 4hvs | PHE811 | -0.18 | -1.53 | -1.71 | 1.33 | -0.37 |
