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. 2014 Mar 5;53(15):2541–2555. doi: 10.1021/bi401671t

Figure 5.

Figure 5

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.