Binding information for 5em5_ligand_3_19.mol2(FDBF00207)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5em5_ligand_3_19.mol2 | 5em5 | 1 | -6.63 | C(Cc1ccc(cc1)Cl)[NH3+] | 10 |
Structure and binding mode of 5em5_ligand_3_19.mol2(FDBF00207)
Important binding residues for 5em5_ligand_3_19.mol2(FDBF00207)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5em5 | VAL726 | -0.61 | 1.44 | 0.83 | -1.25 | -0.42 |
| 5em5 | ALA743 | -0.78 | 0.96 | 0.18 | -0.50 | -0.32 |
| 5em5 | ILE744 | -0.58 | -0.72 | -1.3 | 0.68 | -0.63 |
| 5em5 | LYS745 | -1.53 | 21.41 | 19.88 | -21.21 | -1.33 |
| 5em5 | MET766 | -0.38 | -11.82 | -12.2 | 11.80 | -0.40 |
| 5em5 | LEU788 | -0.48 | -0.20 | -0.68 | 0.37 | -0.31 |
| 5em5 | ILE789 | -0.38 | 0.25 | -0.13 | -0.26 | -0.39 |
| 5em5 | MET790 | -0.67 | -0.22 | -0.89 | 0.44 | -0.46 |
| 5em5 | LEU844 | -0.66 | 1.28 | 0.62 | -1.22 | -0.60 |
