Binding information for 3f78_ligand_1_1.mol2(FDBF00971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3f78_ligand_1_1.mol2 | 3f78 | 0.4 | -5.42 | OCCl | 3 |
Structure and binding mode of 3f78_ligand_1_1.mol2(FDBF00971)
Important binding residues for 3f78_ligand_1_1.mol2(FDBF00971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3f78 | ILE235 | -0.44 | 0.21 | -0.23 | -0.23 | -0.46 |
| 3f78 | TYR257 | -1.00 | -0.41 | -1.41 | 0.31 | -1.10 |
| 3f78 | LYS287 | -0.44 | -1.56 | -2 | 1.39 | -0.61 |
| 3f78 | LEU302 | -0.59 | -0.25 | -0.84 | -0.23 | -1.07 |
| 3f78 | LYS305 | -0.54 | -3.43 | -3.97 | 2.97 | -1.00 |
