Binding information for 1o9e_ligand_frag_0.mol2(FDBF00626)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o9e_ligand_frag_0.mol2 | 1o9e | 0.771429 | -7.45 | [C@@H]12CC[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O | 18 |
Structure and binding mode of 1o9e_ligand_frag_0.mol2(FDBF00626)
Important binding residues for 1o9e_ligand_frag_0.mol2(FDBF00626)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o9e | ASN49 | -1.81 | 0.10 | -1.71 | 1.33 | -0.39 |
| 1o9e | VAL53 | -0.91 | 0.02 | -0.89 | -0.20 | -1.08 |
| 1o9e | LYS56 | -0.74 | -3.67 | -4.41 | 3.89 | -0.52 |
| 1o9e | PHE126 | -0.64 | -0.19 | -0.83 | 0.24 | -0.59 |
| 1o9e | ASP133 | -0.07 | -0.24 | -0.31 | -0.15 | -0.46 |
| 1o9e | PRO174 | -1.58 | -0.25 | -1.83 | 0.23 | -1.60 |
| 1o9e | ILE175 | -1.29 | -0.24 | -1.53 | 0.26 | -1.27 |
| 1o9e | GLY178 | -0.53 | 0.10 | -0.43 | 0.08 | -0.35 |
| 1o9e | ILE226 | -0.73 | 0.12 | -0.61 | -0.19 | -0.80 |
