Binding information for 2h21_ligand_3_16.mol2(FDBF00056)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2h21_ligand_3_16.mol2 | 2h21 | 1 | -6.11 | [S](C)(C)C[C@H]1OC[C@@H]([C@@H]1O)O | 11 |
Structure and binding mode of 2h21_ligand_3_16.mol2(FDBF00056)
Important binding residues for 2h21_ligand_3_16.mol2(FDBF00056)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2h21 | THR154 | -0.81 | 1.33 | 0.52 | -1.48 | -0.96 |
| 2h21 | SER221 | -0.69 | -5.91 | -6.6 | 5.67 | -0.93 |
| 2h21 | ASP239 | -0.63 | -28.42 | -29.05 | 27.77 | -1.28 |
| 2h21 | LEU240 | -0.57 | -1.53 | -2.1 | 1.78 | -0.31 |
| 2h21 | ILE241 | -0.67 | -5.60 | -6.27 | 5.60 | -0.66 |
| 2h21 | TYR287 | -0.99 | -16.63 | -17.62 | 16.85 | -0.77 |
| 2h21 | TYR300 | -0.99 | 0.78 | -0.21 | -1.38 | -1.60 |
| 2h21 | GLY301 | -0.75 | 0.30 | -0.45 | 0.01 | -0.44 |
| 2h21 | PHE302 | -0.80 | 0.25 | -0.55 | 0.05 | -0.49 |
