Binding information for 1ke8_ligand_frag_0.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ke8_ligand_frag_0.mol2 | 1ke8 | 0.778846 | -7.45 | O=C1C(=C)c2c(N1)cccc2 | 11 |
Structure and binding mode of 1ke8_ligand_frag_0.mol2(FDBF04099)
Important binding residues for 1ke8_ligand_frag_0.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ke8 | ILE10 | -0.47 | -0.09 | -0.56 | 0.07 | -0.49 |
| 1ke8 | VAL18 | -0.94 | -0.06 | -1 | -0.11 | -1.11 |
| 1ke8 | ALA31 | -0.96 | -0.15 | -1.11 | 0.12 | -0.99 |
| 1ke8 | PHE80 | -1.33 | 0.18 | -1.15 | 0.08 | -1.06 |
| 1ke8 | GLU81 | -0.62 | -2.02 | -2.64 | 1.02 | -1.61 |
| 1ke8 | PHE82 | -0.84 | -1.78 | -2.62 | 0.76 | -1.87 |
| 1ke8 | LEU83 | -0.75 | -0.93 | -1.68 | 0.24 | -1.44 |
| 1ke8 | LEU134 | -1.09 | -0.29 | -1.38 | 0.09 | -1.29 |
| 1ke8 | ALA144 | -0.75 | -0.08 | -0.83 | -0.18 | -1.01 |
