Binding information for 4lts_ligand_3_0.mol2(FDBF06388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lts_ligand_3_0.mol2 | 4lts | 0.809524 | -7.78 | S(=O)(=O)(c1ccc(cc1)C)c1ccccc1 | 16 |
Structure and binding mode of 4lts_ligand_3_0.mol2(FDBF06388)
Important binding residues for 4lts_ligand_3_0.mol2(FDBF06388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4lts | HIS191 | -1.04 | -0.39 | -1.43 | 0.72 | -0.71 |
| 4lts | PHE193 | -0.56 | 0.04 | -0.52 | 0.16 | -0.36 |
| 4lts | GLY217 | -0.13 | 0.23 | 0.1 | -0.45 | -0.35 |
| 4lts | SER241 | -0.67 | 0.10 | -0.57 | -0.07 | -0.64 |
| 4lts | VAL242 | -2.16 | -0.42 | -2.58 | 0.77 | -1.81 |
| 4lts | ALA244 | -0.42 | -0.02 | -0.44 | 0.05 | -0.39 |
| 4lts | PRO273 | -0.65 | 0.15 | -0.5 | -0.09 | -0.59 |
| 4lts | ILE309 | -0.68 | -0.44 | -1.12 | 0.23 | -0.90 |
| 4lts | ILE351 | -1.56 | -0.31 | -1.87 | 0.15 | -1.72 |
| 4lts | ALA379 | -0.72 | -0.61 | -1.33 | 0.27 | -1.06 |
| 4lts | TYR18 | -0.44 | 0.12 | -0.32 | -0.12 | -0.43 |
