Binding information for 5em7_ligand_1_0.mol2(FDBF06004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5em7_ligand_1_0.mol2 | 5em7 | 0.694737 | -7.64 | N(C(=O)c1ccc[nH]c1=O)c1ccccc1 | 16 |
Structure and binding mode of 5em7_ligand_1_0.mol2(FDBF06004)
Important binding residues for 5em7_ligand_1_0.mol2(FDBF06004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5em7 | LEU718 | -1.73 | -0.67 | -2.4 | 0.42 | -1.98 |
| 5em7 | VAL726 | -1.09 | 0.24 | -0.85 | -0.43 | -1.28 |
| 5em7 | ALA743 | -0.98 | -0.37 | -1.35 | 0.41 | -0.94 |
| 5em7 | MET790 | -1.05 | 0.22 | -0.83 | 0.06 | -0.77 |
| 5em7 | GLN791 | -0.54 | -3.65 | -4.19 | 2.31 | -1.88 |
| 5em7 | LEU792 | -1.10 | -1.37 | -2.47 | 0.62 | -1.84 |
| 5em7 | MET793 | -1.50 | -2.05 | -3.55 | 1.07 | -2.48 |
| 5em7 | PHE795 | -0.44 | -0.19 | -0.63 | 0.09 | -0.55 |
| 5em7 | GLY796 | -1.22 | -1.11 | -2.33 | 0.87 | -1.46 |
| 5em7 | LEU844 | -1.86 | -0.23 | -2.09 | 0.20 | -1.89 |
