Binding information for 4f7n_ligand_4_20.mol2(FDBF01785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f7n_ligand_4_20.mol2 | 4f7n | 1 | -6.35 | C(O)CCCC | 6 |
Structure and binding mode of 4f7n_ligand_4_20.mol2(FDBF01785)
Important binding residues for 4f7n_ligand_4_20.mol2(FDBF01785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f7n | VAL35 | -0.49 | 0.07 | -0.42 | -0.15 | -0.57 |
| 4f7n | ALA50 | -0.57 | 0.02 | -0.55 | -0.10 | -0.66 |
| 4f7n | ILE79 | -1.01 | 0.06 | -0.95 | -0.15 | -1.11 |
| 4f7n | PHE97 | -1.79 | 0.21 | -1.58 | 0.07 | -1.51 |
| 4f7n | ASP98 | -0.21 | -3.73 | -3.94 | 3.09 | -0.85 |
| 4f7n | TYR99 | -0.57 | -0.69 | -1.26 | 0.11 | -1.15 |
| 4f7n | ALA100 | -0.50 | -0.77 | -1.27 | 0.18 | -1.09 |
| 4f7n | LEU158 | -0.73 | -0.81 | -1.54 | 0.81 | -0.73 |
| 4f7n | ALA172 | -0.36 | 0.06 | -0.3 | -0.06 | -0.36 |
| 4f7n | MET174 | -0.90 | -0.04 | -0.94 | 0.29 | -0.65 |
