Binding information for 4tkj_ligand.mol2(FDBF01757)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkj_ligand.mol2 | 4tkj | 0.648649 | -7.99 | C(=O)(O)CCCCCCCCCCC/C=C/CC | 19 |
Structure and binding mode of 4tkj_ligand.mol2(FDBF01757)
Important binding residues for 4tkj_ligand.mol2(FDBF01757)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkj | PHE16 | -1.67 | 15.75 | 14.08 | -14.49 | -0.42 |
| 4tkj | TYR19 | -0.79 | -14.24 | -15.03 | 14.64 | -0.39 |
| 4tkj | MET20 | -1.15 | -0.11 | -1.26 | 0.35 | -0.90 |
| 4tkj | VAL25 | -0.53 | -11.57 | -12.1 | 11.63 | -0.46 |
| 4tkj | ALA33 | -0.57 | 0.66 | 0.09 | -0.79 | -0.71 |
| 4tkj | PRO38 | -0.88 | -1.35 | -2.23 | 1.31 | -0.92 |
| 4tkj | THR53 | -1.28 | -3.10 | -4.38 | 3.23 | -1.15 |
| 4tkj | SER55 | -0.50 | -0.34 | -0.84 | 0.45 | -0.39 |
| 4tkj | PHE57 | -0.72 | -0.98 | -1.7 | 1.00 | -0.70 |
| 4tkj | LYS58 | -1.71 | -12.43 | -14.14 | 13.17 | -0.97 |
| 4tkj | THR60 | -0.66 | 0.89 | 0.23 | -0.55 | -0.31 |
| 4tkj | ALA75 | -1.61 | -0.84 | -2.45 | 0.75 | -1.70 |
| 4tkj | ARG78 | -0.50 | -3.93 | -4.43 | 3.82 | -0.61 |
| 4tkj | ARG106 | -0.19 | -14.20 | -14.39 | 14.01 | -0.39 |
| 4tkj | LEU115 | -0.82 | 19.47 | 18.65 | -19.10 | -0.44 |
| 4tkj | ARG126 | -0.60 | -66.49 | -67.09 | 58.85 | -8.24 |
| 4tkj | TYR128 | 0.51 | 5.71 | 6.22 | -7.33 | -1.11 |
