Binding information for 1xhy_ligand_frag_0.mol2(FDBF00146)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xhy_ligand_frag_0.mol2 | 1xhy | 1 | -6.86 | [NH2+]1CCC[C@H]1C(=O)O | 8 |
Structure and binding mode of 1xhy_ligand_frag_0.mol2(FDBF00146)
Important binding residues for 1xhy_ligand_frag_0.mol2(FDBF00146)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xhy | TYR58 | -2.10 | -2.18 | -4.28 | 1.92 | -2.36 |
| 1xhy | PRO86 | -0.60 | -3.40 | -4 | 2.36 | -1.65 |
| 1xhy | LEU87 | -0.79 | -2.45 | -3.24 | 1.02 | -2.22 |
| 1xhy | THR88 | -1.32 | -1.55 | -2.87 | -0.79 | -3.66 |
| 1xhy | ARG93 | 0.54 | -21.17 | -20.63 | 11.37 | -9.26 |
| 1xhy | LEU135 | -0.26 | 0.29 | 0.03 | -0.36 | -0.32 |
| 1xhy | GLY138 | -0.62 | -2.68 | -3.3 | 1.91 | -1.39 |
| 1xhy | SER139 | -0.74 | -0.08 | -0.82 | 0.11 | -0.71 |
| 1xhy | GLU190 | 0.60 | -19.31 | -18.71 | 16.36 | -2.36 |
