Binding information for 4tkb_ligand_4_0.mol2(FDBF05990)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkb_ligand_4_0.mol2 | 4tkb | 0.75 | -6.34 | CCC/C=C/C(=O)O | 8 |
Structure and binding mode of 4tkb_ligand_4_0.mol2(FDBF05990)
Important binding residues for 4tkb_ligand_4_0.mol2(FDBF05990)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkb | TYR19 | -0.46 | -14.09 | -14.55 | 14.25 | -0.31 |
| 4tkb | ALA75 | -0.33 | -1.04 | -1.37 | 0.95 | -0.42 |
| 4tkb | ARG106 | -0.19 | -14.83 | -15.02 | 14.52 | -0.49 |
| 4tkb | LEU115 | -0.75 | 19.40 | 18.65 | -19.04 | -0.39 |
| 4tkb | LEU117 | -0.76 | 14.71 | 13.95 | -14.41 | -0.47 |
| 4tkb | ARG126 | -0.00 | -44.19 | -44.19 | 36.69 | -7.51 |
| 4tkb | TYR128 | 0.46 | 5.99 | 6.45 | -7.46 | -1.01 |
