Binding information for 3h0e_ligand_frag_1.mol2(FDBF02042)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3h0e_ligand_frag_1.mol2 | 3h0e | 1 | -5.96 | C1CCN([S](O)O)C1 | 8 |
Structure and binding mode of 3h0e_ligand_frag_1.mol2(FDBF02042)
Important binding residues for 3h0e_ligand_frag_1.mol2(FDBF02042)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3h0e | TYR204 | -1.31 | 2.36 | 1.05 | -1.84 | -0.79 |
| 3h0e | SER205 | -0.70 | -6.53 | -7.23 | 5.55 | -1.68 |
| 3h0e | TRP206 | -2.31 | -0.04 | -2.35 | 0.98 | -1.38 |
| 3h0e | PHE256 | -0.80 | -0.76 | -1.56 | 1.09 | -0.48 |
