Binding information for 2wi1_ligand_frag_0.mol2(FDBF05336)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wi1_ligand_frag_0.mol2 | 2wi1 | 1 | -6.18 | Nc1nccc(n1)C | 8 |
Structure and binding mode of 2wi1_ligand_frag_0.mol2(FDBF05336)
Important binding residues for 2wi1_ligand_frag_0.mol2(FDBF05336)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wi1 | ASN51 | -1.38 | -0.26 | -1.64 | 0.61 | -1.02 |
| 2wi1 | SER52 | -0.75 | 0.54 | -0.21 | -0.36 | -0.57 |
| 2wi1 | ALA55 | -0.54 | -0.11 | -0.65 | -0.07 | -0.72 |
| 2wi1 | MET98 | -1.26 | -0.39 | -1.65 | 0.37 | -1.28 |
| 2wi1 | LEU107 | -0.89 | -0.75 | -1.64 | 1.13 | -0.51 |
| 2wi1 | PHE138 | -0.54 | -0.04 | -0.58 | 0.08 | -0.50 |
| 2wi1 | THR184 | -1.11 | -0.68 | -1.79 | 0.91 | -0.89 |
