Binding information for 1ros_ligand_2_35.mol2(FDBF01159)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ros_ligand_2_35.mol2 | 1ros | 0.75 | -6.89 | C(C)Oc1ccccc1 | 9 |
Structure and binding mode of 1ros_ligand_2_35.mol2(FDBF01159)
Important binding residues for 1ros_ligand_2_35.mol2(FDBF01159)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ros | LEU214 | -1.25 | 0.69 | -0.56 | -0.08 | -0.64 |
| 1ros | THR215 | -0.51 | -0.04 | -0.55 | 0.02 | -0.53 |
| 1ros | VAL217 | -0.14 | -0.01 | -0.15 | -0.25 | -0.39 |
| 1ros | HIS218 | -1.46 | 0.59 | -0.87 | 0.29 | -0.58 |
| 1ros | ALA234 | -0.29 | 0.15 | -0.14 | -0.21 | -0.35 |
| 1ros | VAL235 | -1.74 | 0.53 | -1.21 | 0.32 | -0.90 |
| 1ros | TYR240 | -1.00 | -0.68 | -1.68 | 0.23 | -1.45 |
| 1ros | LYS241 | -1.68 | -1.11 | -2.79 | 1.88 | -0.91 |
| 1ros | VAL243 | -0.62 | -0.03 | -0.65 | 0.08 | -0.57 |
