Binding information for 2vaq_ligand_1_5.mol2(FDBF07479)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vaq_ligand_1_5.mol2 | 2vaq | 0.267176 | -6.09 | C(C)[C@@H]1C/C(=C(/O)\OC)/C=[O]C1 | 12 |
Structure and binding mode of 2vaq_ligand_1_5.mol2(FDBF07479)
Important binding residues for 2vaq_ligand_1_5.mol2(FDBF07479)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vaq | TYR151 | -0.42 | -0.25 | -0.67 | 0.26 | -0.41 |
| 2vaq | VAL176 | -1.11 | -0.29 | -1.4 | 0.19 | -1.20 |
| 2vaq | PHE226 | -0.51 | 0.02 | -0.49 | 0.11 | -0.39 |
| 2vaq | LEU323 | -0.93 | 0.11 | -0.82 | -0.10 | -0.92 |
| 2vaq | PHE324 | -0.70 | 0.01 | -0.69 | 0.10 | -0.59 |
