Figure 4.
Top: Free energy surfaces (kcal/mol) of PG545 for the ϕ/ψ glycosidic angles of A) β‐D‐Glu(I)‐(1→3)‐Chol, B) α‐D‐Glu(II)‐(1→4)‐D‐Glu(I), C) α‐D‐Glu(III)‐(1→4)‐D‐Glu(II) and D) α‐D‐Glu(IV)‐(1→4)‐D‐Glu(III). Colour maps indicate the ϕ/ψ population with increasing trend from blue to green with green being the lowest energy state. Bottom: A representative minimum energy conformation of PG545 derived from MD simulations. Residue I is in a skew boat‐like conformation and residues II–IV are in 4 C 1 conformations.