Binding information for 2i0a_ligand_3_66.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i0a_ligand_3_66.mol2 | 2i0a | 0.747475 | -6.22 | N1(C(=O)O[C@@H](C1)C(=O)NC)c1ccccc1 | 16 |
Structure and binding mode of 2i0a_ligand_3_66.mol2(FDBF01343)
Important binding residues for 2i0a_ligand_3_66.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i0a | GLY27 | -1.02 | -0.91 | -1.93 | 1.21 | -0.71 |
| 2i0a | ALA28 | -0.12 | -1.36 | -1.48 | 0.58 | -0.90 |
| 2i0a | ILE47 | -0.36 | -0.01 | -0.37 | -0.06 | -0.43 |
| 2i0a | GLY49 | -1.05 | -0.89 | -1.94 | 1.20 | -0.74 |
| 2i0a | ILE50 | -0.41 | -0.56 | -0.97 | 0.48 | -0.49 |
| 2i0a | ARG8 | -1.12 | -4.15 | -5.27 | 3.95 | -1.32 |
| 2i0a | ILE50 | -0.91 | -0.40 | -1.31 | 0.19 | -1.11 |
