Binding information for 3bex_ligand_1_1.mol2(FDBF00020)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bex_ligand_1_1.mol2 | 3bex | 1 | -6.04 | C(C)(C)CO | 5 |
Structure and binding mode of 3bex_ligand_1_1.mol2(FDBF00020)
Important binding residues for 3bex_ligand_1_1.mol2(FDBF00020)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bex | VAL62 | -0.60 | 0.09 | -0.51 | -0.03 | -0.54 |
| 3bex | VAL102 | -0.08 | -0.33 | -0.41 | 0.05 | -0.35 |
| 3bex | GLY103 | -0.22 | -0.31 | -0.53 | 0.08 | -0.45 |
| 3bex | ASP105 | 0.25 | -8.13 | -7.88 | 7.35 | -0.54 |
| 3bex | ARG106 | -0.76 | -2.32 | -3.08 | 1.62 | -1.46 |
| 3bex | ALA129 | -0.52 | -0.07 | -0.59 | 0.06 | -0.54 |
| 3bex | THR131 | -0.45 | -0.21 | -0.66 | 0.32 | -0.34 |
| 3bex | ILE145 | -0.73 | -0.02 | -0.75 | -0.02 | -0.77 |
| 3bex | THR160 | -0.47 | 0.10 | -0.37 | 0.02 | -0.35 |
| 3bex | LEU163 | -0.75 | -0.05 | -0.8 | -0.00 | -0.79 |
