Binding information for 5em6_ligand_1_0.mol2(FDBF06004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5em6_ligand_1_0.mol2 | 5em6 | 0.694737 | -7.71 | N(C(=O)c1ccc[nH]c1=O)c1ccccc1 | 16 |
Structure and binding mode of 5em6_ligand_1_0.mol2(FDBF06004)
Important binding residues for 5em6_ligand_1_0.mol2(FDBF06004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5em6 | LEU718 | -1.60 | -0.68 | -2.28 | 0.46 | -1.82 |
| 5em6 | VAL726 | -1.03 | 0.12 | -0.91 | -0.29 | -1.20 |
| 5em6 | ALA743 | -0.91 | -0.28 | -1.19 | 0.32 | -0.86 |
| 5em6 | MET790 | -1.02 | 0.32 | -0.7 | 0.01 | -0.69 |
| 5em6 | GLN791 | 0.27 | -4.88 | -4.61 | 2.59 | -2.02 |
| 5em6 | LEU792 | -1.28 | -1.44 | -2.72 | 0.77 | -1.94 |
| 5em6 | MET793 | -1.28 | -2.33 | -3.61 | 1.16 | -2.45 |
| 5em6 | PHE795 | -0.42 | -0.13 | -0.55 | 0.06 | -0.49 |
| 5em6 | GLY796 | -1.16 | -1.21 | -2.37 | 0.97 | -1.41 |
| 5em6 | LEU844 | -1.73 | -0.20 | -1.93 | 0.20 | -1.73 |
