Binding information for 3ekw_ligand_3_105.mol2(FDBF00038)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekw_ligand_3_105.mol2 | 3ekw | 1 | -6.54 | CNC(=O)CC(C)(C)C | 9 |
Structure and binding mode of 3ekw_ligand_3_105.mol2(FDBF00038)
Important binding residues for 3ekw_ligand_3_105.mol2(FDBF00038)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekw | ILE50 | -1.20 | -0.14 | -1.34 | -0.01 | -1.35 |
| 3ekw | GLY27 | -0.72 | -1.36 | -2.08 | 1.39 | -0.68 |
| 3ekw | VAL32 | -0.74 | -0.02 | -0.76 | 0.37 | -0.39 |
| 3ekw | ILE47 | -0.79 | 0.12 | -0.67 | -0.16 | -0.83 |
| 3ekw | GLY49 | -0.65 | -1.58 | -2.23 | 1.13 | -1.10 |
| 3ekw | ILE84 | -0.69 | 0.04 | -0.65 | -0.07 | -0.72 |
