Binding information for 4lkt_ligand.mol2(FDBF01757)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lkt_ligand.mol2 | 4lkt | 0.648649 | -7.93 | C(=O)(CCCCCCCCCC/C=C\CCCCC)O | 21 |
Structure and binding mode of 4lkt_ligand.mol2(FDBF01757)
Important binding residues for 4lkt_ligand.mol2(FDBF01757)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4lkt | PHE19 | -1.69 | 15.32 | 13.63 | -14.10 | -0.48 |
| 4lkt | MET23 | -0.74 | -0.13 | -0.87 | 0.39 | -0.49 |
| 4lkt | VAL28 | -0.66 | -10.90 | -11.56 | 11.05 | -0.51 |
| 4lkt | MET35 | -1.52 | 0.20 | -1.32 | 0.14 | -1.19 |
| 4lkt | GLY36 | -1.06 | 0.47 | -0.59 | -0.56 | -1.16 |
| 4lkt | LEU60 | -0.46 | -0.44 | -0.9 | 0.50 | -0.40 |
| 4lkt | ALA78 | -1.13 | -0.89 | -2.02 | 0.91 | -1.12 |
| 4lkt | ARG81 | -0.41 | -3.75 | -4.16 | 3.81 | -0.35 |
| 4lkt | ARG109 | -0.51 | -19.18 | -19.69 | 17.54 | -2.15 |
| 4lkt | VAL118 | -0.76 | -1.41 | -2.17 | 0.75 | -1.42 |
| 4lkt | ARG129 | -1.22 | -36.69 | -37.91 | 32.31 | -5.60 |
