Binding information for 1ai7_ligand.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ai7_ligand.mol2 | 1ai7 | 1 | -6.84 | c1(ccccc1)O | 8 |
Structure and binding mode of 1ai7_ligand.mol2(FDBF00006)
Important binding residues for 1ai7_ligand.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ai7 | MET142 | -0.69 | -1.77 | -2.46 | 2.00 | -0.47 |
| 1ai7 | PHE146 | -0.85 | -0.22 | -1.07 | 0.50 | -0.57 |
| 1ai7 | PRO22 | -0.61 | 0.20 | -0.41 | -0.23 | -0.64 |
| 1ai7 | PHE24 | -1.13 | -0.33 | -1.46 | 0.98 | -0.48 |
| 1ai7 | VAL56 | -0.34 | -0.56 | -0.9 | 0.58 | -0.32 |
| 1ai7 | SER67 | -0.38 | -1.04 | -1.42 | 0.68 | -0.74 |
| 1ai7 | THR68 | -1.10 | -0.49 | -1.59 | -0.01 | -1.61 |
| 1ai7 | ALA69 | -0.68 | 0.40 | -0.28 | -0.05 | -0.34 |
| 1ai7 | ILE177 | -0.71 | -0.15 | -0.86 | 0.02 | -0.84 |
