Binding information for 1di9_ligand_3_3.mol2(FDBF02873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1di9_ligand_3_3.mol2 | 1di9 | 0.785714 | -7.70 | O(C)c1cc2c(ncnc2Nc2ccccc2)cc1 | 19 |
Structure and binding mode of 1di9_ligand_3_3.mol2(FDBF02873)
Important binding residues for 1di9_ligand_3_3.mol2(FDBF02873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1di9 | VAL30 | -1.82 | -0.07 | -1.89 | 0.67 | -1.22 |
| 1di9 | VAL38 | -1.64 | -0.20 | -1.84 | 0.08 | -1.75 |
| 1di9 | ALA51 | -1.04 | -0.23 | -1.27 | 0.20 | -1.07 |
| 1di9 | LYS53 | -1.33 | -1.89 | -3.22 | 2.21 | -1.01 |
| 1di9 | LEU104 | -0.32 | 0.07 | -0.25 | -0.07 | -0.32 |
| 1di9 | LEU108 | -1.27 | -1.10 | -2.37 | 0.58 | -1.79 |
| 1di9 | MET109 | -0.98 | -2.81 | -3.79 | 1.61 | -2.18 |
| 1di9 | LEU167 | -1.08 | -0.87 | -1.95 | 1.29 | -0.65 |
