Binding information for 4f70_ligand_1_4.mol2(FDBF07342)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f70_ligand_1_4.mol2 | 4f70 | 0.76 | -5.58 | [NH+]1(CCOCC1)C | 7 |
Structure and binding mode of 4f70_ligand_1_4.mol2(FDBF07342)
Important binding residues for 4f70_ligand_1_4.mol2(FDBF07342)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f70 | TYR32 | -0.90 | 17.48 | 16.58 | -16.98 | -0.40 |
| 4f70 | VAL35 | -0.43 | 1.21 | 0.78 | -1.09 | -0.31 |
| 4f70 | PHE97 | -0.29 | -0.37 | -0.66 | 0.31 | -0.35 |
| 4f70 | LEU158 | -0.48 | -14.79 | -15.27 | 14.76 | -0.51 |
| 4f70 | ASP173 | -0.94 | -21.58 | -22.52 | 22.00 | -0.52 |
| 4f70 | MET174 | -0.97 | -23.98 | -24.95 | 24.02 | -0.93 |
