Binding information for 4bup_ligand_4_10.mol2(FDBF00058)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bup_ligand_4_10.mol2 | 4bup | 1 | -6.40 | [C@@H]1(OC[C@@H]([C@@H]1O)O)C[S@@](C)CC | 12 |
Structure and binding mode of 4bup_ligand_4_10.mol2(FDBF00058)
Important binding residues for 4bup_ligand_4_10.mol2(FDBF00058)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bup | TYR195 | -1.13 | 0.03 | -1.1 | -0.02 | -1.12 |
| 4bup | PHE242 | -1.64 | -3.67 | -5.31 | 3.97 | -1.34 |
| 4bup | ILE263 | -0.81 | -4.27 | -5.08 | 3.83 | -1.24 |
| 4bup | TYR299 | -0.50 | -17.52 | -18.02 | 16.62 | -1.40 |
| 4bup | PHE304 | -0.73 | -11.94 | -12.67 | 11.96 | -0.70 |
