Binding information for 3ekw_ligand_4_455.mol2(FDBF02005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekw_ligand_4_455.mol2 | 3ekw | 1 | -6.81 | C(C)NC(=O)CC(C)(C)C | 10 |
Structure and binding mode of 3ekw_ligand_4_455.mol2(FDBF02005)
Important binding residues for 3ekw_ligand_4_455.mol2(FDBF02005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekw | ILE50 | -1.22 | -0.13 | -1.35 | -0.02 | -1.37 |
| 3ekw | ILE84 | -0.44 | 0.09 | -0.35 | -0.22 | -0.57 |
| 3ekw | GLY27 | -0.91 | -1.27 | -2.18 | 1.43 | -0.76 |
| 3ekw | ALA28 | -0.72 | 0.26 | -0.46 | 0.15 | -0.32 |
| 3ekw | VAL32 | -0.74 | -0.01 | -0.75 | 0.36 | -0.39 |
| 3ekw | ILE47 | -0.79 | 0.12 | -0.67 | -0.16 | -0.84 |
| 3ekw | GLY49 | -0.67 | -1.59 | -2.26 | 1.12 | -1.15 |
| 3ekw | ILE84 | -0.70 | 0.04 | -0.66 | -0.07 | -0.73 |
