Binding information for 4tkb_ligand_3_0.mol2(FDBF05990)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkb_ligand_3_0.mol2 | 4tkb | 0.947368 | -6.17 | CC/C=C/C(=O)O | 7 |
Structure and binding mode of 4tkb_ligand_3_0.mol2(FDBF05990)
Important binding residues for 4tkb_ligand_3_0.mol2(FDBF05990)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkb | TYR19 | -0.36 | -14.02 | -14.38 | 14.07 | -0.31 |
| 4tkb | ARG106 | -0.18 | -14.90 | -15.08 | 14.59 | -0.49 |
| 4tkb | LEU115 | -0.74 | 19.42 | 18.68 | -19.07 | -0.39 |
| 4tkb | LEU117 | -0.72 | 14.66 | 13.94 | -14.40 | -0.46 |
| 4tkb | ARG126 | 0.01 | -44.28 | -44.27 | 36.76 | -7.50 |
| 4tkb | TYR128 | 0.48 | 6.00 | 6.48 | -7.49 | -1.01 |
