Binding information for 4f9u_ligand_2_8.mol2(FDBF00653)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f9u_ligand_2_8.mol2 | 4f9u | 1 | -6.18 | c1c[n+](c[nH]1)CC | 7 |
Structure and binding mode of 4f9u_ligand_2_8.mol2(FDBF00653)
Important binding residues for 4f9u_ligand_2_8.mol2(FDBF00653)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f9u | ASP131 | -0.60 | 7.01 | 6.41 | -9.51 | -3.10 |
| 4f9u | GLU171 | -0.85 | 5.74 | 4.89 | -8.13 | -3.23 |
| 4f9u | TRP176 | -1.54 | -1.58 | -3.12 | 1.92 | -1.20 |
| 4f9u | LEU219 | -0.61 | 0.26 | -0.35 | -0.21 | -0.57 |
| 4f9u | VAL270 | -0.46 | 0.19 | -0.27 | -0.34 | -0.62 |
| 4f9u | PHE292 | -0.47 | 0.06 | -0.41 | 0.09 | -0.32 |
| 4f9u | TRP296 | -1.23 | -2.64 | -3.87 | 2.91 | -0.96 |
