Binding information for 4lts_ligand_2_0.mol2(FDBF02585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lts_ligand_2_0.mol2 | 4lts | 0.651163 | -7.49 | S(=O)(=O)(c1ccccc1)c1ccccc1 | 15 |
Structure and binding mode of 4lts_ligand_2_0.mol2(FDBF02585)
Important binding residues for 4lts_ligand_2_0.mol2(FDBF02585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4lts | HIS191 | -0.91 | -0.45 | -1.36 | 0.82 | -0.54 |
| 4lts | GLY217 | -0.13 | 0.24 | 0.11 | -0.43 | -0.31 |
| 4lts | SER241 | -0.50 | 0.05 | -0.45 | -0.05 | -0.49 |
| 4lts | VAL242 | -2.03 | -0.27 | -2.3 | 0.35 | -1.95 |
| 4lts | PRO273 | -0.64 | 0.17 | -0.47 | -0.11 | -0.58 |
| 4lts | ILE309 | -0.68 | -0.43 | -1.11 | 0.22 | -0.89 |
| 4lts | ILE351 | -1.53 | -0.29 | -1.82 | 0.14 | -1.68 |
| 4lts | ALA379 | -0.72 | -0.60 | -1.32 | 0.27 | -1.05 |
