Binding information for 3eky_ligand_1_12.mol2(FDBF00012)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eky_ligand_1_12.mol2 | 3eky | 1 | -6.39 | C(C)(C)(C)C | 5 |
Structure and binding mode of 3eky_ligand_1_12.mol2(FDBF00012)
Important binding residues for 3eky_ligand_1_12.mol2(FDBF00012)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eky | ILE50 | -0.88 | 0.00 | -0.88 | -0.01 | -0.88 |
| 3eky | ALA28 | -0.62 | 0.01 | -0.61 | 0.09 | -0.52 |
| 3eky | VAL32 | -0.62 | -0.08 | -0.7 | 0.38 | -0.33 |
| 3eky | ILE47 | -0.67 | 0.01 | -0.66 | -0.03 | -0.70 |
| 3eky | ILE84 | -0.58 | 0.01 | -0.57 | -0.06 | -0.63 |
