Binding information for 3fc8_ligand_2_3.mol2(FDBF01885)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fc8_ligand_2_3.mol2 | 3fc8 | 0.442478 | -6.67 | C(=O)(NC)[C@H]1C=CC=C(C1=O)I | 12 |
Structure and binding mode of 3fc8_ligand_2_3.mol2(FDBF01885)
Important binding residues for 3fc8_ligand_2_3.mol2(FDBF01885)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fc8 | LEU17 | -1.13 | -0.15 | -1.28 | 0.06 | -1.23 |
| 3fc8 | ALA108 | -0.75 | 0.03 | -0.72 | -0.06 | -0.79 |
| 3fc8 | THR119 | -0.43 | 0.20 | -0.23 | -0.18 | -0.40 |
| 3fc8 | VAL121 | -0.42 | 0.03 | -0.39 | -0.06 | -0.45 |
