Binding information for 1qiw_ligand_3_1.mol2(FDBF00194)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qiw_ligand_3_1.mol2 | 1qiw | 1 | -6.81 | [NH3+]CCCc1ccccc1 | 10 |
Structure and binding mode of 1qiw_ligand_3_1.mol2(FDBF00194)
Important binding residues for 1qiw_ligand_3_1.mol2(FDBF00194)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qiw | GLU11 | -0.15 | -48.34 | -48.49 | 45.76 | -2.73 |
| 1qiw | PHE92 | -0.62 | -11.92 | -12.54 | 12.13 | -0.41 |
| 1qiw | LEU105 | -1.20 | 0.32 | -0.88 | -0.48 | -1.36 |
| 1qiw | ILE125 | -0.71 | -0.58 | -1.29 | 0.54 | -0.75 |
| 1qiw | ALA128 | -0.30 | 0.52 | 0.22 | -0.54 | -0.31 |
| 1qiw | VAL136 | -0.57 | 0.18 | -0.39 | -0.20 | -0.59 |
| 1qiw | PHE141 | -0.59 | -0.98 | -1.57 | 1.24 | -0.33 |
| 1qiw | MET144 | -0.95 | -3.37 | -4.32 | 3.47 | -0.85 |
| 1qiw | MET145 | -0.51 | -2.47 | -2.98 | 2.38 | -0.60 |
