Binding information for 2jkq_ligand_2_20.mol2(FDBF00571)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jkq_ligand_2_20.mol2 | 2jkq | 1 | -6.32 | Nc1ccccc1OC | 9 |
Structure and binding mode of 2jkq_ligand_2_20.mol2(FDBF00571)
Important binding residues for 2jkq_ligand_2_20.mol2(FDBF00571)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jkq | ILE428 | -2.08 | -0.32 | -2.4 | 0.62 | -1.78 |
| 2jkq | LEU501 | -1.00 | -0.22 | -1.22 | 0.32 | -0.90 |
| 2jkq | LEU504 | -0.34 | -0.03 | -0.37 | 0.03 | -0.34 |
| 2jkq | GLY505 | -1.10 | -0.83 | -1.93 | 0.48 | -1.44 |
| 2jkq | LEU553 | -0.61 | 0.25 | -0.36 | -0.10 | -0.45 |
