Binding information for 5aut_ligand.mol2(FDBF02583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5aut_ligand.mol2 | 5aut | 0.704545 | -8.83 | c1(cccc2cccc(S(O)(O)O)c12)Nc1ccccc1 | 22 |
Structure and binding mode of 5aut_ligand.mol2(FDBF02583)
Important binding residues for 5aut_ligand.mol2(FDBF02583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5aut | LEU19 | -1.02 | -0.86 | -1.88 | 1.21 | -0.68 |
| 5aut | GLY20 | -1.11 | -0.21 | -1.32 | 0.51 | -0.80 |
| 5aut | SER21 | -0.76 | 0.16 | -0.6 | -0.15 | -0.74 |
| 5aut | GLY22 | -0.53 | -0.40 | -0.93 | 0.62 | -0.31 |
| 5aut | ALA25 | -0.72 | -0.77 | -1.49 | 0.80 | -0.70 |
| 5aut | VAL26 | -0.55 | 0.21 | -0.34 | -0.31 | -0.66 |
| 5aut | VAL27 | -2.39 | -1.09 | -3.48 | 0.42 | -3.05 |
| 5aut | ALA40 | -0.66 | 0.19 | -0.47 | -0.27 | -0.74 |
| 5aut | LYS42 | -1.25 | -44.18 | -45.43 | 39.63 | -5.79 |
| 5aut | ILE77 | -0.94 | -20.43 | -21.37 | 19.93 | -1.44 |
| 5aut | LEU93 | -1.38 | -1.36 | -2.74 | 1.10 | -1.63 |
| 5aut | VAL96 | -0.93 | 0.48 | -0.45 | -0.07 | -0.51 |
| 5aut | MET146 | -0.80 | 13.66 | 12.86 | -13.43 | -0.57 |
| 5aut | ILE159 | -0.09 | 0.33 | 0.24 | -0.65 | -0.41 |
| 5aut | ILE160 | -2.83 | -4.53 | -7.36 | 1.96 | -5.39 |
| 5aut | ASP161 | -1.43 | 22.04 | 20.61 | -21.57 | -0.96 |
