Binding information for 3eky_ligand_1_1.mol2(FDBF00012)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eky_ligand_1_1.mol2 | 3eky | 1 | -6.40 | CC(C)(C)C | 5 |
Structure and binding mode of 3eky_ligand_1_1.mol2(FDBF00012)
Important binding residues for 3eky_ligand_1_1.mol2(FDBF00012)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eky | ALA28 | -0.45 | 0.00 | -0.45 | 0.10 | -0.34 |
| 3eky | VAL32 | -0.61 | -0.08 | -0.69 | 0.37 | -0.32 |
| 3eky | ILE47 | -0.83 | 0.01 | -0.82 | -0.02 | -0.84 |
| 3eky | ILE84 | -0.57 | 0.00 | -0.57 | -0.06 | -0.62 |
