Binding information for 4eoi_ligand_frag_5.mol2(FDBF02453)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eoi_ligand_frag_5.mol2 | 4eoi | 0.851852 | -7.51 | c1ccc2ncccc2c1 | 10 |
Structure and binding mode of 4eoi_ligand_frag_5.mol2(FDBF02453)
Important binding residues for 4eoi_ligand_frag_5.mol2(FDBF02453)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eoi | ILE10 | -0.66 | 0.07 | -0.59 | -0.11 | -0.71 |
| 4eoi | VAL18 | -0.50 | 0.02 | -0.48 | -0.17 | -0.65 |
| 4eoi | VAL30 | -0.10 | -0.04 | -0.14 | -0.20 | -0.35 |
| 4eoi | ALA31 | -0.88 | -0.14 | -1.02 | 0.02 | -1.00 |
| 4eoi | PHE80 | -0.70 | 0.10 | -0.6 | -0.14 | -0.74 |
| 4eoi | PHE82 | -2.45 | -1.32 | -3.77 | 0.61 | -3.16 |
| 4eoi | LEU83 | 0.41 | -2.61 | -2.2 | 1.43 | -0.77 |
| 4eoi | HIS84 | -0.65 | -0.13 | -0.78 | 0.47 | -0.31 |
| 4eoi | GLN85 | -0.59 | 0.18 | -0.41 | -0.21 | -0.63 |
| 4eoi | LEU134 | -1.37 | -0.18 | -1.55 | -0.02 | -1.57 |
