Binding information for 2i0d_ligand_4_703.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i0d_ligand_4_703.mol2 | 2i0d | 0.79798 | -6.43 | C(C)NC(=O)[C@H]1OC(=O)N(c2ccccc2)C1 | 17 |
Structure and binding mode of 2i0d_ligand_4_703.mol2(FDBF01343)
Important binding residues for 2i0d_ligand_4_703.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i0d | GLY27 | -1.23 | -0.80 | -2.03 | 1.24 | -0.79 |
| 2i0d | ALA28 | -0.40 | -1.31 | -1.71 | 0.61 | -1.10 |
| 2i0d | GLY49 | -0.92 | -0.69 | -1.61 | 1.00 | -0.61 |
| 2i0d | ILE50 | -0.44 | -0.55 | -0.99 | 0.46 | -0.52 |
| 2i0d | ARG8 | -0.78 | -2.13 | -2.91 | 2.15 | -0.77 |
| 2i0d | ILE50 | -0.98 | -0.36 | -1.34 | 0.18 | -1.16 |
| 2i0d | ILE84 | -0.48 | 0.07 | -0.41 | -0.15 | -0.56 |
