Binding information for 3fi3_ligand_2_17.mol2(FDBF02610)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fi3_ligand_2_17.mol2 | 3fi3 | 0.825 | -5.81 | C(=O)Nc1cc(ccc1)OC | 11 |
Structure and binding mode of 3fi3_ligand_2_17.mol2(FDBF02610)
Important binding residues for 3fi3_ligand_2_17.mol2(FDBF02610)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fi3 | ILE70 | -0.84 | 1.64 | 0.8 | -1.45 | -0.65 |
| 3fi3 | ALA80 | -0.63 | -0.23 | -0.86 | 0.15 | -0.71 |
| 3fi3 | LEU148 | -1.46 | 0.02 | -1.44 | -0.15 | -1.59 |
| 3fi3 | MET149 | -0.31 | -2.59 | -2.9 | 2.07 | -0.83 |
| 3fi3 | ALA151 | -0.27 | -0.43 | -0.7 | 0.30 | -0.40 |
