Binding information for 3ioc_ligand_2_5.mol2(FDBF01018)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ioc_ligand_2_5.mol2 | 3ioc | 1 | -6.75 | C(c1ccccc1)S | 8 |
Structure and binding mode of 3ioc_ligand_2_5.mol2(FDBF01018)
Important binding residues for 3ioc_ligand_2_5.mol2(FDBF01018)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ioc | PRO38 | -1.20 | -0.18 | -1.38 | 0.49 | -0.88 |
| 3ioc | THR39 | -0.90 | -0.57 | -1.47 | 0.85 | -0.62 |
| 3ioc | MET40 | -1.15 | -0.40 | -1.55 | 0.39 | -1.15 |
| 3ioc | VAL139 | -0.74 | -0.10 | -0.84 | 0.13 | -0.70 |
| 3ioc | VAL143 | -0.58 | 0.11 | -0.47 | -0.04 | -0.51 |
| 3ioc | PHE157 | -0.70 | 0.00 | -0.7 | 0.16 | -0.53 |
