Binding information for 4nk9_ligand_2_0.mol2(FDBF00296)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nk9_ligand_2_0.mol2 | 4nk9 | 1 | -6.57 | O(C)c1cccc(OC)c1 | 10 |
Structure and binding mode of 4nk9_ligand_2_0.mol2(FDBF00296)
Important binding residues for 4nk9_ligand_2_0.mol2(FDBF00296)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nk9 | VAL492 | -0.39 | -0.01 | -0.4 | -0.03 | -0.43 |
| 4nk9 | LYS514 | -1.51 | -2.27 | -3.78 | 2.68 | -1.10 |
| 4nk9 | MET535 | -1.05 | -1.27 | -2.32 | 1.32 | -1.00 |
| 4nk9 | ILE545 | -1.44 | -0.41 | -1.85 | 0.38 | -1.47 |
| 4nk9 | VAL559 | -0.67 | 0.40 | -0.27 | -0.22 | -0.49 |
| 4nk9 | VAL561 | -1.16 | -0.34 | -1.5 | -0.04 | -1.55 |
| 4nk9 | ALA640 | -0.83 | -0.51 | -1.34 | 0.29 | -1.05 |
| 4nk9 | PHE642 | -0.73 | -0.36 | -1.09 | 0.45 | -0.65 |
