Binding information for 3hrf_ligand_2_3.mol2(FDBF05990)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hrf_ligand_2_3.mol2 | 3hrf | 0.947368 | -5.74 | O=C(O)/C=C/CC | 7 |
Structure and binding mode of 3hrf_ligand_2_3.mol2(FDBF05990)
Important binding residues for 3hrf_ligand_2_3.mol2(FDBF05990)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hrf | LYS76 | -0.15 | -69.34 | -69.49 | 65.04 | -4.44 |
| 3hrf | ARG131 | -1.16 | -38.69 | -39.85 | 35.65 | -4.19 |
| 3hrf | THR148 | 0.38 | -8.39 | -8.01 | 6.69 | -1.33 |
| 3hrf | PHE149 | -0.53 | -0.23 | -0.76 | 0.14 | -0.62 |
| 3hrf | LEU155 | -0.50 | -1.59 | -2.09 | 1.44 | -0.66 |
