Binding information for 3eky_ligand_4_455.mol2(FDBF02005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eky_ligand_4_455.mol2 | 3eky | 1 | -6.80 | C(C)NC(=O)CC(C)(C)C | 10 |
Structure and binding mode of 3eky_ligand_4_455.mol2(FDBF02005)
Important binding residues for 3eky_ligand_4_455.mol2(FDBF02005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eky | GLY27 | -0.85 | -1.62 | -2.47 | 1.70 | -0.77 |
| 3eky | VAL32 | -0.63 | -0.13 | -0.76 | 0.42 | -0.34 |
| 3eky | ILE47 | -0.85 | 0.08 | -0.77 | -0.06 | -0.82 |
| 3eky | GLY49 | -0.68 | -1.59 | -2.27 | 1.18 | -1.09 |
| 3eky | ILE50 | -0.41 | 0.12 | -0.29 | -0.10 | -0.40 |
| 3eky | ILE84 | -0.65 | 0.06 | -0.59 | -0.10 | -0.69 |
| 3eky | ILE50 | -0.55 | -0.86 | -1.41 | 0.76 | -0.65 |
| 3eky | ILE84 | -0.32 | 0.09 | -0.23 | -0.15 | -0.39 |
