Binding information for 4azc_ligand.mol2(FDBF00210)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4azc_ligand.mol2 | 4azc | 0.492537 | -7.62 | O[C@H]1[C@H](O)[C@H]2[NH2+][C@H](C)S[C@H]2O[C@@H]1CO | 15 |
Structure and binding mode of 4azc_ligand.mol2(FDBF00210)
Important binding residues for 4azc_ligand.mol2(FDBF00210)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4azc | ARG641 | 0.31 | 4.83 | 5.14 | -11.50 | -6.36 |
| 4azc | HIS742 | -0.87 | -13.86 | -14.73 | 14.22 | -0.52 |
| 4azc | ASP804 | 0.88 | -47.81 | -46.93 | 45.38 | -1.55 |
| 4azc | PHE849 | -1.03 | 0.19 | -0.84 | -0.44 | -1.28 |
| 4azc | TRP872 | -2.31 | -0.71 | -3.02 | 0.98 | -2.04 |
| 4azc | ILE904 | -0.71 | 0.80 | 0.09 | -0.92 | -0.83 |
| 4azc | TRP951 | -4.17 | -0.60 | -4.77 | 1.05 | -3.72 |
| 4azc | ALA952 | -0.12 | 0.73 | 0.61 | -0.94 | -0.33 |
| 4azc | ASP953 | 2.03 | -47.13 | -45.1 | 41.00 | -4.09 |
