Binding information for 2jkk_ligand_2_6.mol2(FDBF00571)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jkk_ligand_2_6.mol2 | 2jkk | 1 | -6.29 | O(C)c1ccccc1N | 9 |
Structure and binding mode of 2jkk_ligand_2_6.mol2(FDBF00571)
Important binding residues for 2jkk_ligand_2_6.mol2(FDBF00571)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jkk | ILE428 | -1.91 | -0.19 | -2.1 | 0.17 | -1.93 |
| 2jkk | LEU501 | -1.13 | -0.11 | -1.24 | 0.16 | -1.08 |
| 2jkk | THR503 | -0.82 | -0.44 | -1.26 | 0.76 | -0.50 |
| 2jkk | LEU504 | -0.31 | -0.06 | -0.37 | 0.03 | -0.34 |
| 2jkk | GLY505 | -1.05 | -1.00 | -2.05 | 0.55 | -1.51 |
| 2jkk | LEU553 | -0.59 | 0.13 | -0.46 | -0.05 | -0.51 |
