Binding information for 2vaq_ligand_3_64.mol2(FDBF07479)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vaq_ligand_3_64.mol2 | 2vaq | 0.265152 | -6.51 | C(C)[C@@H]1[C@H](CC)/C(=C(/O)\OC)/C=[O]C1 | 14 |
Structure and binding mode of 2vaq_ligand_3_64.mol2(FDBF07479)
Important binding residues for 2vaq_ligand_3_64.mol2(FDBF07479)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vaq | TYR151 | -0.50 | -0.26 | -0.76 | 0.20 | -0.55 |
| 2vaq | VAL176 | -1.19 | -0.31 | -1.5 | 0.20 | -1.29 |
| 2vaq | PHE226 | -0.75 | 0.01 | -0.74 | 0.16 | -0.58 |
| 2vaq | LEU323 | -1.17 | 0.11 | -1.06 | -0.10 | -1.15 |
| 2vaq | PHE324 | -0.91 | 0.01 | -0.9 | 0.19 | -0.71 |
