Binding information for 4bup_ligand_3_16.mol2(FDBF00056)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bup_ligand_3_16.mol2 | 4bup | 1 | -6.08 | [C@@H]1(OC[C@@H]([C@@H]1O)O)C[S](C)C | 11 |
Structure and binding mode of 4bup_ligand_3_16.mol2(FDBF00056)
Important binding residues for 4bup_ligand_3_16.mol2(FDBF00056)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bup | TYR195 | -1.10 | 0.04 | -1.06 | -0.04 | -1.10 |
| 4bup | PHE242 | -1.63 | -3.78 | -5.41 | 4.02 | -1.39 |
| 4bup | ILE263 | -0.68 | -4.27 | -4.95 | 3.94 | -1.01 |
| 4bup | TYR299 | -0.21 | -17.86 | -18.07 | 16.88 | -1.18 |
| 4bup | PHE304 | -0.72 | -12.05 | -12.77 | 12.07 | -0.70 |
