Binding information for 4jrv_ligand_1_6.mol2(FDBF02867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jrv_ligand_1_6.mol2 | 4jrv | 0.631579 | -7.45 | c1c2c(oc1c1ccccc1)ncnc2 | 15 |
Structure and binding mode of 4jrv_ligand_1_6.mol2(FDBF02867)
Important binding residues for 4jrv_ligand_1_6.mol2(FDBF02867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jrv | LEU694 | -1.42 | -0.46 | -1.88 | 0.33 | -1.55 |
| 4jrv | VAL702 | -0.68 | -0.00 | -0.68 | -0.14 | -0.82 |
| 4jrv | ALA719 | -1.00 | -0.02 | -1.02 | 0.01 | -1.01 |
| 4jrv | THR766 | -0.35 | 0.04 | -0.31 | -0.05 | -0.36 |
| 4jrv | LEU768 | -1.34 | -1.18 | -2.52 | 0.40 | -2.13 |
| 4jrv | MET769 | -2.19 | -0.94 | -3.13 | 1.05 | -2.08 |
| 4jrv | PHE771 | -0.35 | -0.35 | -0.7 | 0.22 | -0.48 |
| 4jrv | GLY772 | -1.15 | -0.29 | -1.44 | 0.00 | -1.43 |
| 4jrv | LEU820 | -1.42 | -0.24 | -1.66 | 0.09 | -1.57 |
