Binding information for 4eos_ligand_frag_5.mol2(FDBF00789)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eos_ligand_frag_5.mol2 | 4eos | 1 | -7.49 | c1ccc2ncccc2c1 | 10 |
Structure and binding mode of 4eos_ligand_frag_5.mol2(FDBF00789)
Important binding residues for 4eos_ligand_frag_5.mol2(FDBF00789)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eos | ILE10 | -0.64 | 0.12 | -0.52 | -0.16 | -0.68 |
| 4eos | VAL18 | -0.38 | 0.06 | -0.32 | -0.20 | -0.53 |
| 4eos | ALA31 | -1.02 | -0.10 | -1.12 | -0.01 | -1.13 |
| 4eos | PHE80 | -0.78 | 0.06 | -0.72 | -0.09 | -0.82 |
| 4eos | PHE82 | -2.35 | -1.50 | -3.85 | 0.61 | -3.24 |
| 4eos | HIS84 | -0.64 | -0.16 | -0.8 | 0.46 | -0.34 |
| 4eos | GLN85 | -0.55 | 0.11 | -0.44 | -0.15 | -0.59 |
| 4eos | LEU134 | -1.44 | -0.19 | -1.63 | -0.01 | -1.65 |
