Binding information for 1ke5_ligand_1_0.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ke5_ligand_1_0.mol2 | 1ke5 | 0.884615 | -7.43 | N1c2c(/C(=C/N)/C1=O)cccc2 | 12 |
Structure and binding mode of 1ke5_ligand_1_0.mol2(FDBF04099)
Important binding residues for 1ke5_ligand_1_0.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ke5 | ILE10 | -0.55 | -0.34 | -0.89 | 0.22 | -0.67 |
| 1ke5 | VAL18 | -1.02 | -0.21 | -1.23 | -0.03 | -1.25 |
| 1ke5 | ALA31 | -0.94 | -0.23 | -1.17 | 0.17 | -1.00 |
| 1ke5 | VAL64 | -0.70 | -0.44 | -1.14 | 0.80 | -0.34 |
| 1ke5 | PHE80 | -1.20 | 0.15 | -1.05 | 0.04 | -1.00 |
| 1ke5 | GLU81 | -0.56 | -1.72 | -2.28 | 0.66 | -1.61 |
| 1ke5 | PHE82 | -0.96 | -2.10 | -3.06 | 0.74 | -2.33 |
| 1ke5 | LEU83 | -0.81 | -2.62 | -3.43 | 1.32 | -2.11 |
| 1ke5 | LEU134 | -1.36 | -0.05 | -1.41 | -0.11 | -1.51 |
| 1ke5 | ALA144 | -0.80 | -0.29 | -1.09 | 0.03 | -1.06 |
