Binding information for 1lf3_ligand_5_541.mol2(FDBF03586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1lf3_ligand_5_541.mol2 | 1lf3 | 0.85 | -6.34 | N(C(=O)c1ccc(O)c(OC)c1)CC | 14 |
Structure and binding mode of 1lf3_ligand_5_541.mol2(FDBF03586)
Important binding residues for 1lf3_ligand_5_541.mol2(FDBF03586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1lf3 | TYR77 | -0.80 | -0.49 | -1.29 | 0.66 | -0.62 |
| 1lf3 | VAL78 | -0.93 | -1.18 | -2.11 | 0.85 | -1.26 |
| 1lf3 | GLY216 | -1.02 | -1.55 | -2.57 | 2.13 | -0.43 |
| 1lf3 | THR217 | -1.97 | 0.04 | -1.93 | -0.06 | -2.00 |
| 1lf3 | SER218 | -1.00 | -0.96 | -1.96 | 1.33 | -0.64 |
| 1lf3 | ALA219 | -0.29 | -0.31 | -0.6 | 0.27 | -0.33 |
| 1lf3 | ILE290 | -0.57 | -0.57 | -1.14 | 0.70 | -0.44 |
