Binding information for 4jkw_ligand_3_1.mol2(FDBF02486)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jkw_ligand_3_1.mol2 | 4jkw | 0.666667 | -5.56 | C(O)CC(=C)C | 6 |
Structure and binding mode of 4jkw_ligand_3_1.mol2(FDBF02486)
Important binding residues for 4jkw_ligand_3_1.mol2(FDBF02486)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jkw | TYR100 | -1.55 | 0.05 | -1.5 | 0.37 | -1.13 |
| 4jkw | TYR107 | -1.29 | -0.32 | -1.61 | 0.96 | -0.64 |
