Binding information for 5afk_ligand.mol2(FDBF05035)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5afk_ligand.mol2 | 5afk | 0.56383 | -7.73 | O=C(Nc1ccc(F)cc1F)N1CCCC1 | 17 |
Structure and binding mode of 5afk_ligand.mol2(FDBF05035)
Important binding residues for 5afk_ligand.mol2(FDBF05035)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5afk | GLN3 | -0.93 | -0.02 | -0.95 | 0.38 | -0.57 |
| 5afk | LEU6 | -0.81 | -0.43 | -1.24 | 0.16 | -1.08 |
| 5afk | TYR7 | -2.22 | -0.80 | -3.02 | 1.21 | -1.80 |
| 5afk | VAL11 | -1.32 | -0.31 | -1.63 | 0.30 | -1.33 |
| 5afk | TYR14 | -1.22 | -0.07 | -1.29 | 0.32 | -0.98 |
| 5afk | VAL76 | -1.43 | -0.24 | -1.67 | 0.14 | -1.53 |
| 5afk | VAL78 | -1.83 | -0.36 | -2.19 | 0.14 | -2.06 |
| 5afk | PRO79 | -0.51 | -0.23 | -0.74 | 0.33 | -0.41 |
| 5afk | LEU83 | -0.67 | 0.10 | -0.57 | -0.16 | -0.73 |
