Binding information for 4tkh_ligand_3_119.mol2(FDBF00116)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkh_ligand_3_119.mol2 | 4tkh | 1 | -6.42 | C(=C\CC)/CC | 6 |
Structure and binding mode of 4tkh_ligand_3_119.mol2(FDBF00116)
Important binding residues for 4tkh_ligand_3_119.mol2(FDBF00116)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkh | MET20 | -0.69 | 0.04 | -0.65 | 0.12 | -0.53 |
| 4tkh | ALA33 | -0.81 | -0.09 | -0.9 | 0.01 | -0.88 |
| 4tkh | PRO38 | -0.36 | 0.01 | -0.35 | 0.00 | -0.34 |
| 4tkh | PHE57 | -0.68 | -0.03 | -0.71 | 0.15 | -0.56 |
| 4tkh | ALA75 | -0.64 | -0.13 | -0.77 | 0.08 | -0.69 |
| 4tkh | ASP76 | -0.65 | 0.06 | -0.59 | 0.13 | -0.46 |
