Binding information for 2i0a_ligand_1_1.mol2(FDBF01339)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i0a_ligand_1_1.mol2 | 2i0a | 0.826087 | -5.92 | N1(C(=O)OCC1)c1ccccc1 | 12 |
Structure and binding mode of 2i0a_ligand_1_1.mol2(FDBF01339)
Important binding residues for 2i0a_ligand_1_1.mol2(FDBF01339)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i0a | ALA28 | 0.30 | -1.39 | -1.09 | 0.48 | -0.60 |
| 2i0a | ILE47 | -0.33 | -0.13 | -0.46 | -0.00 | -0.46 |
| 2i0a | ARG8 | -1.09 | -4.80 | -5.89 | 4.52 | -1.37 |
| 2i0a | ILE50 | -0.45 | 0.03 | -0.42 | -0.06 | -0.48 |
