Binding information for 2bys_ligand_3_16.mol2(FDBF00503)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bys_ligand_3_16.mol2 | 2bys | 0.939394 | -7.39 | C(CO)[C@H]1CCC[C@@H](C)[N@@H+]1C | 11 |
Structure and binding mode of 2bys_ligand_3_16.mol2(FDBF00503)
Important binding residues for 2bys_ligand_3_16.mol2(FDBF00503)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bys | TYR93 | -0.88 | -0.52 | -1.4 | 1.07 | -0.33 |
| 2bys | TRP147 | -2.09 | -7.12 | -9.21 | 8.69 | -0.52 |
| 2bys | VAL148 | -0.75 | -0.20 | -0.95 | 0.26 | -0.69 |
| 2bys | TYR188 | -1.89 | 0.03 | -1.86 | 0.12 | -1.73 |
| 2bys | CYS190 | -0.84 | 0.61 | -0.23 | -0.88 | -1.11 |
| 2bys | TYR195 | -2.09 | -1.86 | -3.95 | 1.99 | -1.95 |
| 2bys | TYR55 | -1.39 | 15.62 | 14.23 | -14.96 | -0.74 |
| 2bys | ILE118 | -1.10 | -1.19 | -2.29 | 1.42 | -0.86 |
