Binding information for 2i0a_ligand_4_220.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i0a_ligand_4_220.mol2 | 2i0a | 0.79798 | -6.50 | N1(C(=O)O[C@@H](C1)C(=O)NCC)c1ccccc1 | 17 |
Structure and binding mode of 2i0a_ligand_4_220.mol2(FDBF01343)
Important binding residues for 2i0a_ligand_4_220.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i0a | GLY27 | -1.23 | -0.81 | -2.04 | 1.32 | -0.72 |
| 2i0a | ALA28 | -0.18 | -1.36 | -1.54 | 0.60 | -0.95 |
| 2i0a | ILE47 | -0.36 | -0.02 | -0.38 | -0.06 | -0.44 |
| 2i0a | GLY49 | -1.07 | -0.89 | -1.96 | 1.21 | -0.74 |
| 2i0a | ILE50 | -0.49 | -0.56 | -1.05 | 0.48 | -0.57 |
| 2i0a | ARG8 | -1.13 | -4.14 | -5.27 | 3.95 | -1.32 |
| 2i0a | ILE50 | -0.92 | -0.40 | -1.32 | 0.20 | -1.12 |
| 2i0a | ILE84 | -0.48 | 0.08 | -0.4 | -0.15 | -0.56 |
