Binding information for 4tkb_ligand_2_0.mol2(FDBF03864)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkb_ligand_2_0.mol2 | 4tkb | 0.722222 | -6.05 | C/C=C/C(=O)O | 6 |
Structure and binding mode of 4tkb_ligand_2_0.mol2(FDBF03864)
Important binding residues for 4tkb_ligand_2_0.mol2(FDBF03864)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkb | ARG106 | -0.18 | -14.94 | -15.12 | 14.61 | -0.51 |
| 4tkb | LEU115 | -0.73 | 19.52 | 18.79 | -19.18 | -0.39 |
| 4tkb | LEU117 | -0.66 | 14.73 | 14.07 | -14.50 | -0.43 |
| 4tkb | ARG126 | 0.02 | -44.52 | -44.5 | 37.01 | -7.48 |
| 4tkb | TYR128 | 0.47 | 6.02 | 6.49 | -7.53 | -1.04 |
