Binding information for 4yff_ligand_frag_3.mol2(FDBF06441)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yff_ligand_frag_3.mol2 | 4yff | 0.416667 | -5.48 | N([S](O)O)C | 5 |
Structure and binding mode of 4yff_ligand_frag_3.mol2(FDBF06441)
Important binding residues for 4yff_ligand_frag_3.mol2(FDBF06441)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yff | ALA488 | -0.46 | -0.66 | -1.12 | 0.67 | -0.45 |
| 4yff | LYS490 | -1.25 | 30.55 | 29.3 | -29.90 | -0.59 |
| 4yff | GLU509 | -0.17 | -44.13 | -44.3 | 43.78 | -0.52 |
| 4yff | ILE537 | -0.63 | -0.62 | -1.25 | 0.44 | -0.81 |
| 4yff | THR539 | -0.31 | -4.61 | -4.92 | 2.80 | -2.12 |
| 4yff | ASP588 | -0.01 | -29.37 | -29.38 | 29.04 | -0.33 |
| 4yff | ASP606 | -1.03 | -25.92 | -26.95 | 26.38 | -0.56 |
