Binding information for 3fc8_ligand_frag_1.mol2(FDBF01887)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fc8_ligand_frag_1.mol2 | 3fc8 | 0.56338 | -6.43 | C1=CCC(=O)C(=C1)I | 8 |
Structure and binding mode of 3fc8_ligand_frag_1.mol2(FDBF01887)
Important binding residues for 3fc8_ligand_frag_1.mol2(FDBF01887)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fc8 | LYS15 | -1.27 | -6.82 | -8.09 | 6.98 | -1.11 |
| 3fc8 | LEU17 | -0.79 | 0.14 | -0.65 | -0.16 | -0.81 |
| 3fc8 | THR106 | -0.46 | -1.40 | -1.86 | 1.53 | -0.33 |
| 3fc8 | ALA108 | -0.73 | 0.02 | -0.71 | -0.05 | -0.77 |
| 3fc8 | THR119 | -0.42 | 0.26 | -0.16 | -0.24 | -0.40 |
| 3fc8 | VAL121 | -0.42 | 0.79 | 0.37 | -0.82 | -0.44 |
