Binding information for 4eop_ligand_frag_4.mol2(FDBF02453)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eop_ligand_frag_4.mol2 | 4eop | 0.851852 | -7.51 | c1ccc2ncccc2c1 | 10 |
Structure and binding mode of 4eop_ligand_frag_4.mol2(FDBF02453)
Important binding residues for 4eop_ligand_frag_4.mol2(FDBF02453)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eop | ILE10 | -0.71 | 0.07 | -0.64 | -0.12 | -0.76 |
| 4eop | VAL18 | -0.47 | 0.03 | -0.44 | -0.18 | -0.63 |
| 4eop | VAL30 | -0.10 | -0.03 | -0.13 | -0.20 | -0.34 |
| 4eop | ALA31 | -0.92 | -0.10 | -1.02 | -0.01 | -1.03 |
| 4eop | PHE80 | -0.74 | 0.08 | -0.66 | -0.11 | -0.76 |
| 4eop | PHE82 | -2.44 | -1.31 | -3.75 | 0.60 | -3.15 |
| 4eop | LEU83 | 0.47 | -2.85 | -2.38 | 1.11 | -1.27 |
| 4eop | HIS84 | -0.71 | -0.41 | -1.12 | 0.80 | -0.32 |
| 4eop | GLN85 | -0.63 | 0.13 | -0.5 | -0.19 | -0.69 |
| 4eop | LEU134 | -1.40 | -0.19 | -1.59 | 0.02 | -1.56 |
