Binding information for 4eol_ligand_frag_5.mol2(FDBF02453)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eol_ligand_frag_5.mol2 | 4eol | 0.851852 | -7.49 | c1ccc2ncccc2c1 | 10 |
Structure and binding mode of 4eol_ligand_frag_5.mol2(FDBF02453)
Important binding residues for 4eol_ligand_frag_5.mol2(FDBF02453)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eol | ILE10 | -0.65 | -0.03 | -0.68 | -0.04 | -0.72 |
| 4eol | VAL18 | -0.45 | 0.02 | -0.43 | -0.17 | -0.60 |
| 4eol | ALA31 | -0.87 | -0.11 | -0.98 | 0.00 | -0.97 |
| 4eol | PHE80 | -0.68 | 0.12 | -0.56 | -0.15 | -0.70 |
| 4eol | PHE82 | -2.31 | -0.81 | -3.12 | 0.70 | -2.43 |
| 4eol | LEU83 | -0.84 | -2.20 | -3.04 | 1.16 | -1.88 |
| 4eol | MET85 | -0.71 | 0.46 | -0.25 | -0.49 | -0.74 |
| 4eol | LEU134 | -1.50 | -0.22 | -1.72 | 0.02 | -1.69 |
