Binding information for 4yfi_ligand_frag_3.mol2(FDBF06441)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yfi_ligand_frag_3.mol2 | 4yfi | 0.416667 | -5.46 | N([S](O)O)C | 5 |
Structure and binding mode of 4yfi_ligand_frag_3.mol2(FDBF06441)
Important binding residues for 4yfi_ligand_frag_3.mol2(FDBF06441)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yfi | LYS490 | -1.15 | 30.15 | 29 | -29.62 | -0.62 |
| 4yfi | GLU509 | -0.19 | -44.97 | -45.16 | 44.67 | -0.49 |
| 4yfi | ILE537 | -0.59 | -1.16 | -1.75 | 0.95 | -0.79 |
| 4yfi | ASP588 | -0.01 | -29.09 | -29.1 | 28.77 | -0.32 |
| 4yfi | ASP606 | -0.94 | -25.49 | -26.43 | 26.11 | -0.32 |
