Binding information for 2bys_ligand_1_2.mol2(FDBF07437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bys_ligand_1_2.mol2 | 2bys | 1 | -6.90 | C[C@@H]1CCCC[N@H+]1C | 8 |
Structure and binding mode of 2bys_ligand_1_2.mol2(FDBF07437)
Important binding residues for 2bys_ligand_1_2.mol2(FDBF07437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bys | TRP147 | -1.03 | -8.67 | -9.7 | 9.19 | -0.51 |
| 2bys | VAL148 | -0.61 | -0.36 | -0.97 | 0.30 | -0.67 |
| 2bys | TYR188 | -1.38 | 0.08 | -1.3 | 0.04 | -1.26 |
| 2bys | CYS190 | -0.80 | 0.62 | -0.18 | -0.88 | -1.07 |
| 2bys | TYR195 | -1.46 | -2.76 | -4.22 | 2.49 | -1.73 |
| 2bys | TYR55 | -1.31 | 15.76 | 14.45 | -15.09 | -0.64 |
| 2bys | ILE118 | -1.07 | -1.24 | -2.31 | 1.48 | -0.83 |
