Binding information for 2i0a_ligand_frag_2.mol2(FDBF07651)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i0a_ligand_frag_2.mol2 | 2i0a | 0.5 | -5.33 | N1C(=O)OCC1 | 6 |
Structure and binding mode of 2i0a_ligand_frag_2.mol2(FDBF07651)
Important binding residues for 2i0a_ligand_frag_2.mol2(FDBF07651)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i0a | ALA28 | 0.34 | -1.46 | -1.12 | 0.53 | -0.59 |
| 2i0a | ARG8 | -0.54 | -2.42 | -2.96 | 2.13 | -0.83 |
| 2i0a | ILE50 | -0.39 | 0.07 | -0.32 | -0.10 | -0.42 |
