Binding information for 2bys_ligand_1_3.mol2(FDBF07437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bys_ligand_1_3.mol2 | 2bys | 1 | -6.93 | C[C@H]1CCCC[N@@H+]1C | 8 |
Structure and binding mode of 2bys_ligand_1_3.mol2(FDBF07437)
Important binding residues for 2bys_ligand_1_3.mol2(FDBF07437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bys | TRP147 | -2.66 | -8.81 | -11.47 | 8.49 | -2.98 |
| 2bys | VAL148 | -0.28 | -0.39 | -0.67 | 0.27 | -0.39 |
| 2bys | TYR188 | -1.49 | 0.09 | -1.4 | -0.02 | -1.42 |
| 2bys | CYS190 | -0.64 | 0.57 | -0.07 | -0.89 | -0.96 |
| 2bys | TYR195 | -1.27 | -2.58 | -3.85 | 2.29 | -1.56 |
| 2bys | TYR55 | -1.36 | 15.86 | 14.5 | -15.21 | -0.71 |
| 2bys | ILE118 | -0.86 | -1.27 | -2.13 | 1.52 | -0.61 |
