Binding information for 2lkk_ligand.mol2(FDBF03871)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2lkk_ligand.mol2 | 2lkk | 0.622222 | -7.59 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
Structure and binding mode of 2lkk_ligand.mol2(FDBF03871)
Important binding residues for 2lkk_ligand.mol2(FDBF03871)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2lkk | MET19 | -0.82 | 10.15 | 9.33 | -9.69 | -0.35 |
| 2lkk | LEU24 | -0.59 | -11.84 | -12.43 | 11.84 | -0.59 |
| 2lkk | LEU28 | -1.88 | 0.71 | -1.17 | -0.19 | -1.36 |
| 2lkk | ILE29 | -0.55 | 0.62 | 0.07 | -0.46 | -0.39 |
| 2lkk | LYS31 | 0.71 | -53.81 | -53.1 | 47.14 | -5.96 |
| 2lkk | GLY32 | -0.84 | -0.60 | -1.44 | 0.60 | -0.83 |
| 2lkk | ILE52 | -1.12 | 0.24 | -0.88 | -0.34 | -1.22 |
| 2lkk | ALA54 | -1.83 | 1.20 | -0.63 | -0.17 | -0.80 |
| 2lkk | MET74 | -1.40 | 0.85 | -0.55 | -0.05 | -0.60 |
| 2lkk | PHE120 | -0.85 | -7.82 | -8.67 | 8.14 | -0.54 |
| 2lkk | ARG122 | -1.97 | -4.03 | -6 | 4.96 | -1.04 |
