Binding information for 4f9u_ligand_1_3.mol2(FDBF00490)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f9u_ligand_1_3.mol2 | 4f9u | 1 | -5.89 | c1c[n+](c[nH]1)C | 6 |
Structure and binding mode of 4f9u_ligand_1_3.mol2(FDBF00490)
Important binding residues for 4f9u_ligand_1_3.mol2(FDBF00490)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f9u | ASP131 | -0.58 | 6.82 | 6.24 | -9.39 | -3.15 |
| 4f9u | GLU171 | -0.83 | 5.60 | 4.77 | -8.00 | -3.23 |
| 4f9u | TRP176 | -1.25 | -1.61 | -2.86 | 1.89 | -0.98 |
| 4f9u | LEU219 | -0.58 | 0.23 | -0.35 | -0.20 | -0.55 |
| 4f9u | VAL270 | -0.26 | 0.17 | -0.09 | -0.29 | -0.38 |
| 4f9u | TRP296 | -1.04 | -2.57 | -3.61 | 2.75 | -0.86 |
