Binding information for 2igy_ligand_3_4.mol2(FDBF07593)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2igy_ligand_3_4.mol2 | 2igy | 1 | -6.91 | O=C(NC)c1ccc(cc1)C | 11 |
Structure and binding mode of 2igy_ligand_3_4.mol2(FDBF07593)
Important binding residues for 2igy_ligand_3_4.mol2(FDBF07593)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2igy | SER37 | -0.49 | 0.07 | -0.42 | 0.01 | -0.41 |
| 2igy | TRP41 | -1.14 | -0.26 | -1.4 | 0.58 | -0.82 |
| 2igy | MET75 | -0.90 | 1.13 | 0.23 | -1.06 | -0.83 |
| 2igy | TYR77 | -1.32 | -3.67 | -4.99 | 4.61 | -0.38 |
| 2igy | PHE111 | -0.99 | -0.89 | -1.88 | 1.40 | -0.48 |
| 2igy | ILE123 | -1.38 | 0.05 | -1.33 | -0.24 | -1.58 |
