Binding information for 4ymg_ligand_3_16.mol2(FDBF00056)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ymg_ligand_3_16.mol2 | 4ymg | 1 | -6.31 | [S](C)(C)C[C@H]1OC[C@@H]([C@@H]1O)O | 11 |
Structure and binding mode of 4ymg_ligand_3_16.mol2(FDBF00056)
Important binding residues for 4ymg_ligand_3_16.mol2(FDBF00056)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ymg | GLY73 | -1.15 | -1.27 | -2.42 | 1.60 | -0.82 |
| 4ymg | CYS74 | -0.72 | 0.91 | 0.19 | -1.16 | -0.97 |
| 4ymg | TYR75 | -1.39 | 0.24 | -1.15 | -1.00 | -2.15 |
| 4ymg | GLU98 | 1.94 | -48.24 | -46.3 | 39.31 | -6.99 |
| 4ymg | TYR99 | -0.77 | 1.64 | 0.87 | -1.75 | -0.87 |
| 4ymg | SER100 | -0.46 | 0.92 | 0.46 | -0.89 | -0.42 |
| 4ymg | MET103 | -0.38 | 0.89 | 0.51 | -1.25 | -0.74 |
| 4ymg | ALA145 | -1.01 | -1.33 | -2.34 | 1.49 | -0.86 |
