Binding information for 2h21_ligand_4_10.mol2(FDBF00058)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2h21_ligand_4_10.mol2 | 2h21 | 1 | -6.42 | CC[S@](C)C[C@H]1OC[C@@H]([C@@H]1O)O | 12 |
Structure and binding mode of 2h21_ligand_4_10.mol2(FDBF00058)
Important binding residues for 2h21_ligand_4_10.mol2(FDBF00058)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2h21 | THR154 | -0.82 | 1.33 | 0.51 | -1.47 | -0.97 |
| 2h21 | SER221 | -0.49 | -5.57 | -6.06 | 5.44 | -0.62 |
| 2h21 | ASP239 | -0.73 | -27.88 | -28.61 | 27.39 | -1.22 |
| 2h21 | LEU240 | -0.95 | -1.61 | -2.56 | 2.08 | -0.49 |
| 2h21 | ILE241 | -0.72 | -5.67 | -6.39 | 5.57 | -0.82 |
| 2h21 | TYR287 | -1.07 | -16.41 | -17.48 | 16.64 | -0.85 |
| 2h21 | TYR300 | -1.00 | 0.74 | -0.26 | -1.35 | -1.61 |
| 2h21 | GLY301 | -0.75 | 0.29 | -0.46 | 0.02 | -0.44 |
| 2h21 | PHE302 | -0.80 | 0.25 | -0.55 | 0.05 | -0.49 |
