Binding information for 3bex_ligand_1_0.mol2(FDBF00020)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bex_ligand_1_0.mol2 | 3bex | 1 | -6.03 | C(C)(C)CO | 5 |
Structure and binding mode of 3bex_ligand_1_0.mol2(FDBF00020)
Important binding residues for 3bex_ligand_1_0.mol2(FDBF00020)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bex | VAL62 | -0.67 | -0.03 | -0.7 | -0.12 | -0.82 |
| 3bex | ALA129 | -0.69 | 0.00 | -0.69 | 0.08 | -0.61 |
| 3bex | THR131 | -0.62 | 0.19 | -0.43 | 0.00 | -0.43 |
| 3bex | ILE145 | -0.71 | 0.05 | -0.66 | -0.06 | -0.72 |
| 3bex | THR160 | -0.48 | -0.18 | -0.66 | 0.25 | -0.41 |
| 3bex | LEU163 | -0.67 | 0.02 | -0.65 | -0.05 | -0.70 |
