Binding information for 5e8r_ligand_1_2.mol2(FDBF01096)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5e8r_ligand_1_2.mol2 | 5e8r | 0.744681 | -6.59 | c1cc(ccc1)[C@H]1C[NH2+]CC1 | 11 |
Structure and binding mode of 5e8r_ligand_1_2.mol2(FDBF01096)
Important binding residues for 5e8r_ligand_1_2.mol2(FDBF01096)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5e8r | VAL56 | -0.99 | -0.48 | -1.47 | 0.33 | -1.14 |
| 5e8r | MET60 | -0.58 | 0.07 | -0.51 | 0.07 | -0.44 |
| 5e8r | HIS317 | -0.70 | -0.01 | -0.71 | 0.37 | -0.34 |
