Binding information for 3eky_ligand_3_105.mol2(FDBF00038)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eky_ligand_3_105.mol2 | 3eky | 1 | -6.53 | CNC(=O)CC(C)(C)C | 9 |
Structure and binding mode of 3eky_ligand_3_105.mol2(FDBF00038)
Important binding residues for 3eky_ligand_3_105.mol2(FDBF00038)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eky | GLY27 | -0.65 | -1.71 | -2.36 | 1.61 | -0.74 |
| 3eky | VAL32 | -0.63 | -0.14 | -0.77 | 0.43 | -0.34 |
| 3eky | ILE47 | -0.84 | 0.09 | -0.75 | -0.06 | -0.82 |
| 3eky | GLY49 | -0.64 | -1.56 | -2.2 | 1.17 | -1.03 |
| 3eky | ILE84 | -0.65 | 0.06 | -0.59 | -0.10 | -0.69 |
| 3eky | ILE50 | -0.53 | -0.86 | -1.39 | 0.75 | -0.64 |
