Binding information for 3iw8_ligand_3_0.mol2(FDBF01388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3iw8_ligand_3_0.mol2 | 3iw8 | 1 | -6.55 | O(C)Cc1ccccc1 | 9 |
Structure and binding mode of 3iw8_ligand_3_0.mol2(FDBF01388)
Important binding residues for 3iw8_ligand_3_0.mol2(FDBF01388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3iw8 | VAL38 | -0.52 | 0.14 | -0.38 | -0.12 | -0.50 |
| 3iw8 | ALA51 | -0.82 | -0.01 | -0.83 | 0.16 | -0.66 |
| 3iw8 | VAL52 | -0.39 | -0.02 | -0.41 | 0.07 | -0.34 |
| 3iw8 | LYS53 | -1.79 | -0.35 | -2.14 | 0.89 | -1.24 |
| 3iw8 | LEU75 | -0.53 | 0.02 | -0.51 | 0.11 | -0.40 |
| 3iw8 | ILE84 | -0.56 | -0.14 | -0.7 | 0.05 | -0.65 |
| 3iw8 | LEU86 | -0.34 | 0.06 | -0.28 | -0.03 | -0.31 |
| 3iw8 | LEU104 | -0.82 | -0.11 | -0.93 | 0.24 | -0.69 |
| 3iw8 | VAL105 | -0.54 | -0.03 | -0.57 | 0.01 | -0.57 |
| 3iw8 | THR106 | -1.47 | -0.31 | -1.78 | 0.10 | -1.68 |
| 3iw8 | PHE169 | -0.46 | 0.04 | -0.42 | 0.06 | -0.36 |
