Binding information for 1ke8_ligand_1_0.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ke8_ligand_1_0.mol2 | 1ke8 | 0.884615 | -7.37 | N/C=C/1\C(=O)Nc2c1cccc2 | 12 |
Structure and binding mode of 1ke8_ligand_1_0.mol2(FDBF04099)
Important binding residues for 1ke8_ligand_1_0.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ke8 | ILE10 | -0.57 | -0.39 | -0.96 | 0.27 | -0.69 |
| 1ke8 | VAL18 | -0.96 | -0.18 | -1.14 | -0.06 | -1.20 |
| 1ke8 | ALA31 | -0.99 | -0.24 | -1.23 | 0.17 | -1.06 |
| 1ke8 | VAL64 | -0.74 | -0.24 | -0.98 | 0.64 | -0.34 |
| 1ke8 | PHE80 | -1.33 | 0.20 | -1.13 | 0.06 | -1.07 |
| 1ke8 | GLU81 | -0.63 | -1.43 | -2.06 | 0.68 | -1.37 |
| 1ke8 | PHE82 | -1.01 | -2.02 | -3.03 | 0.79 | -2.23 |
| 1ke8 | LEU83 | -0.96 | -2.32 | -3.28 | 1.24 | -2.04 |
| 1ke8 | LEU134 | -1.35 | -0.03 | -1.38 | -0.12 | -1.49 |
| 1ke8 | ALA144 | -0.76 | -0.26 | -1.02 | -0.06 | -1.08 |
