Binding information for 4ya8_ligand_1_13.mol2(FDBF00592)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ya8_ligand_1_13.mol2 | 4ya8 | 0.837209 | -6.40 | c1(ncccc1)C(C)C | 9 |
Structure and binding mode of 4ya8_ligand_1_13.mol2(FDBF00592)
Important binding residues for 4ya8_ligand_1_13.mol2(FDBF00592)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ya8 | VAL78 | -0.61 | -0.13 | -0.74 | -0.05 | -0.79 |
| 4ya8 | TYR192 | -0.98 | -0.09 | -1.07 | 0.54 | -0.53 |
| 4ya8 | ILE300 | -1.16 | -0.76 | -1.92 | 0.84 | -1.08 |
