Binding information for 4oo9_ligand_frag_1.mol2(FDBF00706)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oo9_ligand_frag_1.mol2 | 4oo9 | 0.657143 | -7.62 | N1([C@@H]2CCC[C@@H]([C@@H]2CC1)O)C(=O)OC | 14 |
Structure and binding mode of 4oo9_ligand_frag_1.mol2(FDBF00706)
Important binding residues for 4oo9_ligand_frag_1.mol2(FDBF00706)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4oo9 | ILE651 | -1.68 | 0.64 | -1.04 | 0.13 | -0.91 |
| 4oo9 | PRO655 | -0.67 | -0.10 | -0.77 | 0.09 | -0.68 |
| 4oo9 | VAL740 | -0.78 | -0.13 | -0.91 | 0.07 | -0.84 |
| 4oo9 | LEU744 | -2.17 | 0.09 | -2.08 | -0.22 | -2.30 |
| 4oo9 | ASN747 | 1.46 | -5.88 | -4.42 | 1.85 | -2.57 |
| 4oo9 | ILE784 | -0.53 | 0.33 | -0.2 | -0.16 | -0.36 |
| 4oo9 | PHE788 | -1.55 | -1.45 | -3 | 2.54 | -0.46 |
| 4oo9 | MET802 | -0.88 | -0.15 | -1.03 | 0.57 | -0.46 |
| 4oo9 | VAL806 | -1.28 | 0.24 | -1.04 | -0.09 | -1.13 |
| 4oo9 | LEU808 | -0.09 | -0.14 | -0.23 | -0.18 | -0.41 |
