Binding information for 4tkh_ligand_3_0.mol2(FDBF05990)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkh_ligand_3_0.mol2 | 4tkh | 0.947368 | -6.17 | C(=C\C(=O)O)/CC | 7 |
Structure and binding mode of 4tkh_ligand_3_0.mol2(FDBF05990)
Important binding residues for 4tkh_ligand_3_0.mol2(FDBF05990)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkh | PRO38 | -0.29 | -1.25 | -1.54 | 1.23 | -0.31 |
| 4tkh | ALA75 | -0.24 | -1.04 | -1.28 | 0.97 | -0.31 |
| 4tkh | ARG106 | -0.18 | -14.89 | -15.07 | 14.55 | -0.52 |
| 4tkh | LEU115 | -0.73 | 19.35 | 18.62 | -19.00 | -0.38 |
| 4tkh | LEU117 | -0.67 | 14.62 | 13.95 | -14.37 | -0.42 |
| 4tkh | ARG126 | -0.17 | -44.44 | -44.61 | 37.09 | -7.52 |
| 4tkh | TYR128 | 0.49 | 5.92 | 6.41 | -7.44 | -1.02 |
