Binding information for 4f7n_ligand_1_4.mol2(FDBF00041)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f7n_ligand_1_4.mol2 | 4f7n | 1 | -5.64 | C(O)C | 3 |
Structure and binding mode of 4f7n_ligand_1_4.mol2(FDBF00041)
Important binding residues for 4f7n_ligand_1_4.mol2(FDBF00041)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f7n | ALA50 | -0.42 | 0.01 | -0.41 | -0.10 | -0.50 |
| 4f7n | ILE79 | -0.36 | 0.07 | -0.29 | -0.14 | -0.42 |
| 4f7n | PHE97 | -0.57 | 0.21 | -0.36 | -0.24 | -0.60 |
| 4f7n | ASP98 | -0.15 | -3.73 | -3.88 | 2.97 | -0.91 |
| 4f7n | TYR99 | -0.53 | -0.70 | -1.23 | 0.11 | -1.12 |
| 4f7n | ALA100 | -0.48 | -0.76 | -1.24 | 0.17 | -1.07 |
| 4f7n | LEU158 | -0.59 | -0.74 | -1.33 | 0.71 | -0.62 |
