Binding information for 1ke5_ligand_frag_0.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ke5_ligand_frag_0.mol2 | 1ke5 | 0.778846 | -7.50 | N1c2c(C(=C)C1=O)cccc2 | 11 |
Structure and binding mode of 1ke5_ligand_frag_0.mol2(FDBF04099)
Important binding residues for 1ke5_ligand_frag_0.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ke5 | ILE10 | -0.45 | -0.01 | -0.46 | 0.00 | -0.45 |
| 1ke5 | VAL18 | -0.99 | -0.07 | -1.06 | -0.10 | -1.16 |
| 1ke5 | ALA31 | -0.92 | -0.14 | -1.06 | 0.13 | -0.93 |
| 1ke5 | PHE80 | -1.19 | 0.14 | -1.05 | 0.06 | -0.99 |
| 1ke5 | GLU81 | -0.54 | -2.45 | -2.99 | 1.12 | -1.87 |
| 1ke5 | PHE82 | -0.78 | -1.84 | -2.62 | 0.71 | -1.91 |
| 1ke5 | LEU83 | -0.62 | -1.10 | -1.72 | 0.26 | -1.46 |
| 1ke5 | LEU134 | -1.12 | -0.31 | -1.43 | 0.11 | -1.32 |
| 1ke5 | ALA144 | -0.79 | -0.10 | -0.89 | -0.10 | -0.99 |
