Binding information for 3fi2_ligand_3_55.mol2(FDBF02615)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fi2_ligand_3_55.mol2 | 3fi2 | 0.840909 | -5.83 | O(C)c1cc(NC=O)cc(OC)c1 | 13 |
Structure and binding mode of 3fi2_ligand_3_55.mol2(FDBF02615)
Important binding residues for 3fi2_ligand_3_55.mol2(FDBF02615)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fi2 | LYS68 | -0.93 | -2.68 | -3.61 | 3.01 | -0.60 |
| 3fi2 | ILE70 | -1.05 | 0.78 | -0.27 | -0.53 | -0.80 |
| 3fi2 | ALA80 | -0.81 | -0.12 | -0.93 | 0.09 | -0.85 |
| 3fi2 | LEU148 | -2.06 | -0.05 | -2.11 | 0.05 | -2.06 |
| 3fi2 | MET149 | -0.61 | -2.69 | -3.3 | 2.33 | -0.97 |
