Binding information for 3ekw_ligand_1_1.mol2(FDBF00012)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekw_ligand_1_1.mol2 | 3ekw | 1 | -6.40 | C(C)(C)(C)C | 5 |
Structure and binding mode of 3ekw_ligand_1_1.mol2(FDBF00012)
Important binding residues for 3ekw_ligand_1_1.mol2(FDBF00012)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekw | ILE50 | -0.89 | 0.00 | -0.89 | -0.03 | -0.92 |
| 3ekw | ALA28 | -0.61 | 0.01 | -0.6 | 0.07 | -0.54 |
| 3ekw | VAL32 | -0.71 | -0.08 | -0.79 | 0.43 | -0.37 |
| 3ekw | ILE47 | -0.79 | 0.01 | -0.78 | -0.08 | -0.87 |
| 3ekw | ILE84 | -0.59 | 0.01 | -0.58 | -0.05 | -0.63 |
