Binding information for 3fi2_ligand_2_27.mol2(FDBF02610)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fi2_ligand_2_27.mol2 | 3fi2 | 0.825 | -5.95 | O(C)c1cc(NC=O)ccc1 | 11 |
Structure and binding mode of 3fi2_ligand_2_27.mol2(FDBF02610)
Important binding residues for 3fi2_ligand_2_27.mol2(FDBF02610)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fi2 | LYS68 | -0.92 | -2.04 | -2.96 | 2.33 | -0.63 |
| 3fi2 | ILE70 | -1.05 | 0.52 | -0.53 | -0.29 | -0.81 |
| 3fi2 | ALA80 | -0.79 | -0.12 | -0.91 | 0.07 | -0.84 |
| 3fi2 | LEU148 | -1.68 | 0.11 | -1.57 | -0.24 | -1.81 |
| 3fi2 | MET149 | -0.54 | -2.51 | -3.05 | 2.17 | -0.88 |
