Binding information for 2vaq_ligand_2_26.mol2(FDBF07479)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vaq_ligand_2_26.mol2 | 2vaq | 0.265152 | -6.38 | C(C)[C@@H]1[C@H](C)/C(=C(/O)\OC)/C=[O]C1 | 13 |
Structure and binding mode of 2vaq_ligand_2_26.mol2(FDBF07479)
Important binding residues for 2vaq_ligand_2_26.mol2(FDBF07479)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vaq | TYR151 | -0.45 | -0.25 | -0.7 | 0.22 | -0.47 |
| 2vaq | VAL176 | -1.16 | -0.30 | -1.46 | 0.19 | -1.27 |
| 2vaq | PHE226 | -0.58 | 0.02 | -0.56 | 0.13 | -0.43 |
| 2vaq | LEU323 | -1.13 | 0.12 | -1.01 | -0.10 | -1.11 |
| 2vaq | PHE324 | -0.88 | 0.02 | -0.86 | 0.17 | -0.70 |
