Binding information for 3fi3_ligand_2_15.mol2(FDBF02610)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fi3_ligand_2_15.mol2 | 3fi3 | 0.825 | -5.81 | C(=O)Nc1cccc(c1)OC | 11 |
Structure and binding mode of 3fi3_ligand_2_15.mol2(FDBF02610)
Important binding residues for 3fi3_ligand_2_15.mol2(FDBF02610)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fi3 | ILE70 | -0.80 | 1.22 | 0.42 | -1.09 | -0.67 |
| 3fi3 | ALA80 | -0.47 | -0.05 | -0.52 | -0.00 | -0.52 |
| 3fi3 | LEU148 | -1.79 | -0.02 | -1.81 | 0.01 | -1.79 |
| 3fi3 | MET149 | -0.41 | -2.69 | -3.1 | 2.20 | -0.90 |
| 3fi3 | ALA151 | -0.27 | -0.46 | -0.73 | 0.33 | -0.40 |
