Binding information for 4ef6_ligand_frag_0.mol2(FDBF07116)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ef6_ligand_frag_0.mol2 | 4ef6 | 0.804348 | -6.70 | c12ccccc1OCO2 | 9 |
Structure and binding mode of 4ef6_ligand_frag_0.mol2(FDBF07116)
Important binding residues for 4ef6_ligand_frag_0.mol2(FDBF07116)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ef6 | GLY46 | -1.51 | -0.76 | -2.27 | 0.79 | -1.49 |
| 4ef6 | HIS47 | -0.97 | 0.49 | -0.48 | -0.04 | -0.52 |
| 4ef6 | LEU50 | -0.81 | -0.18 | -0.99 | 0.06 | -0.93 |
| 4ef6 | GLY158 | -0.79 | -0.43 | -1.22 | 0.30 | -0.92 |
| 4ef6 | LYS160 | -1.43 | 0.03 | -1.4 | 0.19 | -1.22 |
| 4ef6 | VAL184 | -0.54 | 0.11 | -0.43 | -0.05 | -0.48 |
| 4ef6 | PRO185 | -0.41 | -0.97 | -1.38 | 1.05 | -0.33 |
| 4ef6 | THR186 | -0.90 | -0.65 | -1.55 | 0.47 | -1.08 |
| 4ef6 | VAL187 | -0.92 | -0.81 | -1.73 | 0.50 | -1.24 |
