Binding information for 1nw5_ligand_3_16.mol2(FDBF00056)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1nw5_ligand_3_16.mol2 | 1nw5 | 1 | -6.15 | [C@@H]1(OC[C@@H]([C@@H]1O)O)C[S](C)C | 11 |
Structure and binding mode of 1nw5_ligand_3_16.mol2(FDBF00056)
Important binding residues for 1nw5_ligand_3_16.mol2(FDBF00056)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1nw5 | ASP65 | -0.56 | -45.46 | -46.02 | 45.57 | -0.45 |
| 1nw5 | PRO66 | -0.81 | -1.71 | -2.52 | 2.13 | -0.39 |
| 1nw5 | PRO67 | -1.24 | 0.16 | -1.08 | -0.54 | -1.62 |
| 1nw5 | HIS223 | -0.37 | 13.18 | 12.81 | -15.17 | -2.36 |
| 1nw5 | THR225 | -0.78 | -2.79 | -3.57 | 3.16 | -0.41 |
| 1nw5 | PHE250 | -1.94 | -3.64 | -5.58 | 3.71 | -1.87 |
| 1nw5 | ALA251 | -0.41 | 0.01 | -0.4 | 0.03 | -0.37 |
| 1nw5 | GLY252 | -0.69 | 2.03 | 1.34 | -2.15 | -0.80 |
| 1nw5 | ASP271 | 1.32 | -48.12 | -46.8 | 42.01 | -4.79 |
| 1nw5 | ALA272 | -0.40 | 1.86 | 1.46 | -1.97 | -0.51 |
| 1nw5 | ALA273 | -0.46 | 0.27 | -0.19 | -0.29 | -0.48 |
