Binding information for 4jq8_ligand_1_5.mol2(FDBF02867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jq8_ligand_1_5.mol2 | 4jq8 | 0.631579 | -7.49 | c1c2c(oc1c1ccccc1)ncnc2 | 15 |
Structure and binding mode of 4jq8_ligand_1_5.mol2(FDBF02867)
Important binding residues for 4jq8_ligand_1_5.mol2(FDBF02867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jq8 | LEU694 | -1.89 | -0.40 | -2.29 | 0.29 | -2.00 |
| 4jq8 | VAL702 | -0.71 | 0.01 | -0.7 | -0.15 | -0.85 |
| 4jq8 | ALA719 | -0.96 | -0.02 | -0.98 | -0.00 | -0.98 |
| 4jq8 | LEU768 | -1.40 | -1.35 | -2.75 | 0.40 | -2.36 |
| 4jq8 | MET769 | -1.77 | -1.24 | -3.01 | 0.90 | -2.11 |
| 4jq8 | PHE771 | -0.41 | -0.33 | -0.74 | 0.25 | -0.49 |
| 4jq8 | GLY772 | -1.21 | -0.34 | -1.55 | -0.01 | -1.57 |
| 4jq8 | LEU820 | -1.32 | -0.18 | -1.5 | 0.07 | -1.43 |
