Table 1.
Summary of the binding affinities of the most favorable docking positions of ligands to hIL-6. For each ligand number of bonds that were rotated during the docking is stated.
| Ligand/Docking Box | RKRK Site | KRRR Site | RKRK&KRRR |
|---|---|---|---|
| dPGS 1st generation 29 torsions |
−5.7 kcal/mol | −6.0 kcal/mol | −6.0 kcal/mol |
| dPGS 2nd generation 53 torsions |
−5.7 kcal/mol | −5.8 kcal/mol | −5.9 kcal/mol |
| Heparin disaccharide subunit [OH] 14 torsions |
−6.3 kcal/mol | −6.6 kcal/mol | −6.5 kcal/mol |
| Heparin disaccharide subunit [OSO3−] 15 torsions |
−5.9 kcal/mol | −6.0 kcal/mol | −5.7 kcal/mol |
| Heparin disaccharide subunit [OH] x2 28 torsions |
−6.5 kcal/mol | −6.0 kcal/mol | −6.3 kcal/mol |
| Heparin disaccharide subunit [OSO3−] x2 30 torsions |
−6.2 kcal/mol | −5.5 kcal/mol | −6.0 kcal/mol |
| Heparin pentasaccharide 37 torsions |
/ | / | −6.4 kcal/mol |