Binding information for 1ke7_ligand_frag_0.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ke7_ligand_frag_0.mol2 | 1ke7 | 0.778846 | -7.42 | O=C1C(=C)c2c(N1)cccc2 | 11 |
Structure and binding mode of 1ke7_ligand_frag_0.mol2(FDBF04099)
Important binding residues for 1ke7_ligand_frag_0.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ke7 | VAL18 | -0.94 | -0.14 | -1.08 | -0.09 | -1.17 |
| 1ke7 | ALA31 | -0.93 | -0.14 | -1.07 | 0.14 | -0.93 |
| 1ke7 | VAL64 | -0.76 | -0.25 | -1.01 | 0.59 | -0.43 |
| 1ke7 | PHE80 | -1.23 | 0.21 | -1.02 | 0.01 | -1.01 |
| 1ke7 | GLU81 | -0.59 | -1.17 | -1.76 | 0.61 | -1.15 |
| 1ke7 | PHE82 | -0.16 | -2.24 | -2.4 | 0.57 | -1.83 |
| 1ke7 | LEU83 | 0.07 | -2.02 | -1.95 | 0.75 | -1.20 |
| 1ke7 | LEU134 | -1.23 | -0.23 | -1.46 | 0.05 | -1.42 |
| 1ke7 | ALA144 | -0.68 | -0.02 | -0.7 | -0.22 | -0.92 |
