Binding information for 1heg_ligand_3_435.mol2(FDBF07649)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1heg_ligand_3_435.mol2 | 1heg | 0.642857 | -6.09 | [C@@H]1(CCOC(=O)[C@H]1NC(=O)C)C | 12 |
Structure and binding mode of 1heg_ligand_3_435.mol2(FDBF07649)
Important binding residues for 1heg_ligand_3_435.mol2(FDBF07649)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1heg | ILE50 | -0.36 | 0.29 | -0.07 | -0.40 | -0.47 |
