Average structures of WT KSI and the A114G, V40G/S42G,
and P39G
mutants obtained from MD trajectories. The average structures of the
backbone amide nitrogen, α-carbon, and carbonyl carbon of residues
37–42 and the catalytic base side chain (Asp38) are depicted
as color-coded balls and sticks with the corresponding atoms in the
D38N-equilenin crystal structure (PDB entry 1QJG) colored red for
reference. The average structure of the steroid intermediate from
the MD trajectories is shown as balls and sticks, as well. In addition,
the average structure of Ala114(Gly) is shown for the A114G and V40G/S42G
mutants. A representative data set is shown in each case, with the
remaining data sets provided in the Supporting
Information.