Binding information for 5em5_ligand_1_0.mol2(FDBF06004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5em5_ligand_1_0.mol2 | 5em5 | 0.694737 | -7.41 | c1(ccccc1)NC(=O)c1ccc[nH]c1=O | 16 |
Structure and binding mode of 5em5_ligand_1_0.mol2(FDBF06004)
Important binding residues for 5em5_ligand_1_0.mol2(FDBF06004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5em5 | LEU718 | -1.73 | -0.46 | -2.19 | 0.36 | -1.83 |
| 5em5 | VAL726 | -0.56 | 0.12 | -0.44 | -0.25 | -0.69 |
| 5em5 | ALA743 | -0.86 | -0.28 | -1.14 | 0.30 | -0.84 |
| 5em5 | GLN791 | -0.21 | -4.43 | -4.64 | 2.52 | -2.12 |
| 5em5 | LEU792 | -1.16 | -1.47 | -2.63 | 0.75 | -1.88 |
| 5em5 | MET793 | -1.17 | -2.25 | -3.42 | 1.22 | -2.20 |
| 5em5 | PHE795 | -0.51 | -0.15 | -0.66 | 0.07 | -0.59 |
| 5em5 | GLY796 | -1.21 | -1.24 | -2.45 | 1.02 | -1.43 |
| 5em5 | LEU844 | -1.53 | -0.18 | -1.71 | 0.18 | -1.53 |
