Binding information for 3drs_ligand_1_3.mol2(FDBF01437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3drs_ligand_1_3.mol2 | 3drs | 1 | -6.87 | Oc1ccc(Cl)cc1 | 8 |
Structure and binding mode of 3drs_ligand_1_3.mol2(FDBF01437)
Important binding residues for 3drs_ligand_1_3.mol2(FDBF01437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3drs | LEU100 | -1.51 | -0.30 | -1.81 | 0.02 | -1.80 |
| 3drs | LYS102 | -0.59 | 1.07 | 0.48 | -0.90 | -0.43 |
| 3drs | VAL106 | -0.79 | -0.15 | -0.94 | -0.14 | -1.08 |
| 3drs | VAL179 | -0.43 | 0.22 | -0.21 | -0.20 | -0.41 |
| 3drs | TYR181 | -1.20 | -0.05 | -1.25 | 0.42 | -0.83 |
| 3drs | TYR188 | -0.63 | 0.01 | -0.62 | 0.01 | -0.62 |
| 3drs | VAL189 | -0.33 | -0.04 | -0.37 | -0.07 | -0.45 |
| 3drs | GLY190 | -0.48 | -0.03 | -0.51 | 0.01 | -0.50 |
| 3drs | LEU234 | -0.27 | 0.08 | -0.19 | -0.14 | -0.32 |
