Binding information for 3iw7_ligand_2_3.mol2(FDBF01096)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3iw7_ligand_2_3.mol2 | 3iw7 | 0.77551 | -8.10 | C(C1CCN(C=O)CC1)c1ccccc1 | 15 |
Structure and binding mode of 3iw7_ligand_2_3.mol2(FDBF01096)
Important binding residues for 3iw7_ligand_2_3.mol2(FDBF01096)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3iw7 | VAL38 | -0.74 | 0.08 | -0.66 | -0.14 | -0.80 |
| 3iw7 | VAL50 | -0.10 | -0.05 | -0.15 | -0.23 | -0.38 |
| 3iw7 | ALA51 | -1.48 | 0.05 | -1.43 | 0.09 | -1.33 |
| 3iw7 | VAL52 | -0.46 | 0.01 | -0.45 | 0.01 | -0.44 |
| 3iw7 | LYS53 | -1.90 | -0.32 | -2.22 | 0.38 | -1.84 |
| 3iw7 | LEU75 | -0.49 | -0.23 | -0.72 | 0.32 | -0.39 |
| 3iw7 | ILE84 | -1.07 | -0.13 | -1.2 | 0.50 | -0.70 |
| 3iw7 | LEU104 | -0.96 | -0.12 | -1.08 | 0.05 | -1.03 |
| 3iw7 | VAL105 | -0.44 | -0.13 | -0.57 | -0.06 | -0.63 |
| 3iw7 | THR106 | -1.44 | 0.07 | -1.37 | -0.16 | -1.54 |
| 3iw7 | LEU108 | -0.83 | -1.72 | -2.55 | 0.58 | -1.96 |
| 3iw7 | MET109 | 0.17 | -3.88 | -3.71 | 1.42 | -2.29 |
| 3iw7 | GLY110 | -0.33 | -1.75 | -2.08 | 1.15 | -0.93 |
| 3iw7 | ALA157 | -0.53 | -0.16 | -0.69 | -0.03 | -0.72 |
| 3iw7 | LEU167 | -1.29 | 0.87 | -0.42 | -0.63 | -1.04 |
| 3iw7 | LEU171 | -1.06 | -1.44 | -2.5 | 1.76 | -0.74 |
