Binding information for 4f7n_ligand_3_25.mol2(FDBF00416)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f7n_ligand_3_25.mol2 | 4f7n | 1 | -6.13 | C(O)CCC | 5 |
Structure and binding mode of 4f7n_ligand_3_25.mol2(FDBF00416)
Important binding residues for 4f7n_ligand_3_25.mol2(FDBF00416)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f7n | VAL35 | -0.42 | 0.07 | -0.35 | -0.15 | -0.49 |
| 4f7n | ALA50 | -0.56 | 0.02 | -0.54 | -0.10 | -0.64 |
| 4f7n | ILE79 | -0.96 | 0.06 | -0.9 | -0.15 | -1.05 |
| 4f7n | PHE97 | -1.59 | 0.21 | -1.38 | -0.01 | -1.39 |
| 4f7n | ASP98 | -0.21 | -3.72 | -3.93 | 3.06 | -0.87 |
| 4f7n | TYR99 | -0.56 | -0.69 | -1.25 | 0.12 | -1.14 |
| 4f7n | ALA100 | -0.49 | -0.77 | -1.26 | 0.18 | -1.09 |
| 4f7n | LEU158 | -0.69 | -0.80 | -1.49 | 0.80 | -0.70 |
| 4f7n | MET174 | -0.66 | -0.04 | -0.7 | 0.19 | -0.51 |
