Binding information for 3elm_ligand_1_6.mol2(FDBF00706)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3elm_ligand_1_6.mol2 | 3elm | 0.6 | -6.37 | C(C)(C)OC(=O)N1CCCCC1 | 12 |
Structure and binding mode of 3elm_ligand_1_6.mol2(FDBF00706)
Important binding residues for 3elm_ligand_1_6.mol2(FDBF00706)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3elm | TYR176 | -1.95 | 0.27 | -1.68 | 0.61 | -1.07 |
| 3elm | LEU184 | -0.52 | -0.03 | -0.55 | -0.06 | -0.61 |
| 3elm | HIS187 | -1.85 | 1.60 | -0.25 | -0.53 | -0.78 |
| 3elm | PHE189 | -1.41 | -0.15 | -1.56 | 0.23 | -1.33 |
