Binding information for 1f74_ligand_1_0.mol2(FDBF00060)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1f74_ligand_1_0.mol2 | 1f74 | 1 | -5.89 | C(=O)(C(=O)C)O | 6 |
Structure and binding mode of 1f74_ligand_1_0.mol2(FDBF00060)
Important binding residues for 1f74_ligand_1_0.mol2(FDBF00060)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1f74 | ALA10 | -0.58 | -1.59 | -2.17 | 1.40 | -0.77 |
| 1f74 | TYR43 | -0.82 | -18.35 | -19.17 | 18.34 | -0.83 |
| 1f74 | GLY46 | -0.59 | -6.53 | -7.12 | 4.62 | -2.50 |
| 1f74 | SER47 | -1.13 | -9.41 | -10.54 | 7.94 | -2.61 |
| 1f74 | THR48 | 0.35 | -14.06 | -13.71 | 9.89 | -3.82 |
| 1f74 | LYS164 | 3.62 | -69.19 | -65.57 | 63.29 | -2.28 |
| 1f74 | ILE205 | -0.86 | -0.15 | -1.01 | 0.29 | -0.71 |
| 1f74 | GLY206 | -0.39 | -0.07 | -0.46 | 0.13 | -0.33 |
