Binding information for 1ke9_ligand_frag_0.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ke9_ligand_frag_0.mol2 | 1ke9 | 0.778846 | -7.44 | N1c2c(C(=C)C1=O)cccc2 | 11 |
Structure and binding mode of 1ke9_ligand_frag_0.mol2(FDBF04099)
Important binding residues for 1ke9_ligand_frag_0.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ke9 | ILE10 | -0.47 | -0.12 | -0.59 | 0.08 | -0.51 |
| 1ke9 | VAL18 | -1.00 | -0.11 | -1.11 | -0.10 | -1.22 |
| 1ke9 | ALA31 | -0.89 | -0.19 | -1.08 | 0.17 | -0.92 |
| 1ke9 | PHE80 | -1.09 | 0.09 | -1 | 0.06 | -0.95 |
| 1ke9 | GLU81 | -0.44 | -2.88 | -3.32 | 1.26 | -2.06 |
| 1ke9 | PHE82 | -0.82 | -1.83 | -2.65 | 0.79 | -1.87 |
| 1ke9 | LEU83 | -0.67 | -0.83 | -1.5 | 0.17 | -1.32 |
| 1ke9 | LEU134 | -1.28 | -0.25 | -1.53 | 0.11 | -1.42 |
| 1ke9 | ALA144 | -0.73 | -0.04 | -0.77 | -0.14 | -0.91 |
