Binding information for 3hrf_ligand_frag_0.mol2(FDBF01971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hrf_ligand_frag_0.mol2 | 3hrf | 1 | -5.51 | O=C(O)C=C | 5 |
Structure and binding mode of 3hrf_ligand_frag_0.mol2(FDBF01971)
Important binding residues for 3hrf_ligand_frag_0.mol2(FDBF01971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hrf | LYS76 | -0.16 | -70.00 | -70.16 | 65.71 | -4.45 |
| 3hrf | ARG131 | -0.89 | -39.13 | -40.02 | 35.87 | -4.14 |
| 3hrf | THR148 | 0.37 | -8.59 | -8.22 | 6.88 | -1.33 |
| 3hrf | PHE149 | -0.49 | -0.21 | -0.7 | 0.10 | -0.60 |
| 3hrf | LEU155 | -0.31 | -1.64 | -1.95 | 1.51 | -0.45 |
