Binding information for 3ekw_ligand_1_12.mol2(FDBF00012)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekw_ligand_1_12.mol2 | 3ekw | 1 | -6.39 | CC(C)(C)C | 5 |
Structure and binding mode of 3ekw_ligand_1_12.mol2(FDBF00012)
Important binding residues for 3ekw_ligand_1_12.mol2(FDBF00012)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekw | ALA28 | -0.54 | 0.01 | -0.53 | 0.11 | -0.42 |
| 3ekw | ILE47 | -0.77 | 0.01 | -0.76 | -0.03 | -0.79 |
| 3ekw | ILE84 | -0.55 | 0.00 | -0.55 | -0.06 | -0.61 |
| 3ekw | ILE50 | -0.69 | 0.01 | -0.68 | -0.02 | -0.70 |
