Binding information for 1ke9_ligand_1_0.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ke9_ligand_1_0.mol2 | 1ke9 | 0.884615 | -7.36 | N1c2c(/C(=C/N)/C1=O)cccc2 | 12 |
Structure and binding mode of 1ke9_ligand_1_0.mol2(FDBF04099)
Important binding residues for 1ke9_ligand_1_0.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ke9 | ILE10 | -0.61 | -0.39 | -1 | 0.27 | -0.73 |
| 1ke9 | VAL18 | -1.02 | -0.25 | -1.27 | -0.04 | -1.31 |
| 1ke9 | ALA31 | -0.92 | -0.28 | -1.2 | 0.20 | -1.00 |
| 1ke9 | PHE80 | -1.10 | 0.12 | -0.98 | 0.04 | -0.95 |
| 1ke9 | GLU81 | -0.46 | -2.23 | -2.69 | 0.87 | -1.82 |
| 1ke9 | PHE82 | -0.97 | -2.06 | -3.03 | 0.79 | -2.25 |
| 1ke9 | LEU83 | -0.85 | -2.16 | -3.01 | 1.14 | -1.87 |
| 1ke9 | LEU134 | -1.47 | -0.03 | -1.5 | -0.09 | -1.60 |
| 1ke9 | ALA144 | -0.73 | -0.23 | -0.96 | -0.00 | -0.96 |
