Binding information for 3fi2_ligand_2_16.mol2(FDBF02610)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fi2_ligand_2_16.mol2 | 3fi2 | 0.825 | -5.91 | O(C)c1cc(NC=O)ccc1 | 11 |
Structure and binding mode of 3fi2_ligand_2_16.mol2(FDBF02610)
Important binding residues for 3fi2_ligand_2_16.mol2(FDBF02610)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fi2 | ILE70 | -0.82 | 1.26 | 0.44 | -1.07 | -0.63 |
| 3fi2 | ALA80 | -0.51 | -0.06 | -0.57 | 0.02 | -0.55 |
| 3fi2 | LEU148 | -1.98 | -0.01 | -1.99 | -0.03 | -2.02 |
| 3fi2 | MET149 | -0.60 | -2.52 | -3.12 | 2.23 | -0.90 |
