Binding information for 3fi3_ligand_3_44.mol2(FDBF02615)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fi3_ligand_3_44.mol2 | 3fi3 | 0.840909 | -5.70 | C(=O)Nc1cc(cc(c1)OC)OC | 13 |
Structure and binding mode of 3fi3_ligand_3_44.mol2(FDBF02615)
Important binding residues for 3fi3_ligand_3_44.mol2(FDBF02615)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fi3 | ILE70 | -0.85 | 1.93 | 1.08 | -1.72 | -0.63 |
| 3fi3 | ALA80 | -0.65 | -0.23 | -0.88 | 0.16 | -0.72 |
| 3fi3 | LEU148 | -1.85 | -0.07 | -1.92 | 0.15 | -1.78 |
| 3fi3 | MET149 | -0.41 | -2.96 | -3.37 | 2.32 | -1.04 |
| 3fi3 | ALA151 | -0.28 | -0.50 | -0.78 | 0.37 | -0.41 |
