Binding information for 4tkh_ligand.mol2(FDBF03871)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkh_ligand.mol2 | 4tkh | 0.622222 | -7.63 | C(=O)(O)CCCCCCCCC/C=C/CC | 17 |
Structure and binding mode of 4tkh_ligand.mol2(FDBF03871)
Important binding residues for 4tkh_ligand.mol2(FDBF03871)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkh | PHE16 | -1.75 | 15.66 | 13.91 | -14.37 | -0.46 |
| 4tkh | TYR19 | -0.79 | -14.00 | -14.79 | 14.40 | -0.39 |
| 4tkh | MET20 | -1.14 | -0.09 | -1.23 | 0.33 | -0.91 |
| 4tkh | VAL25 | -0.56 | -11.66 | -12.22 | 11.72 | -0.49 |
| 4tkh | ALA33 | -0.87 | 0.46 | -0.41 | -0.58 | -0.99 |
| 4tkh | PRO38 | -0.67 | -1.12 | -1.79 | 1.14 | -0.65 |
| 4tkh | THR53 | -0.54 | 1.37 | 0.83 | -1.15 | -0.33 |
| 4tkh | PHE57 | -0.71 | -0.82 | -1.53 | 0.94 | -0.59 |
| 4tkh | LYS58 | -0.67 | -12.61 | -13.28 | 12.72 | -0.55 |
| 4tkh | ALA75 | -1.20 | -1.09 | -2.29 | 0.90 | -1.39 |
| 4tkh | ARG78 | -0.48 | -3.96 | -4.44 | 3.81 | -0.63 |
| 4tkh | ARG106 | -0.20 | -14.53 | -14.73 | 14.30 | -0.43 |
| 4tkh | LEU115 | -0.83 | 19.14 | 18.31 | -18.74 | -0.42 |
| 4tkh | ARG126 | -0.52 | -44.06 | -44.58 | 36.81 | -7.77 |
| 4tkh | TYR128 | 0.65 | 5.44 | 6.09 | -7.18 | -1.10 |
