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. 2017 Jan;1861(1Part A):3154–3163. doi: 10.1016/j.bbagen.2016.07.020

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© 2016 The Authors

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

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Fig. 3 — Conformational transition of the IscS catalytic loop. Time evolution of the conformational change of the IscS catalytic loop, as monitored by (A) secondary structure, (B) radius of gyration (only backbone atoms) and (C) distance between C328 and the IscU active site (i.e. C63 and C106). (D) Structural superposition of a representative configuration of the IscS (orange)-IscU (pink) complex (catalytic loop in blue), extracted from the MD trajectory at ca. 225 ns, and the A. fulgidus IscS (green)-IscU (purple) crystal structure (only IscS was used for the fitting). C328 and the conserved cysteines on IscU are shown as sticks, as well as the [Fe—S] cluster in the A. fulgidus structure. Note the structural transition at about 125 ns (panel A–B) triggering a progressive approach of C328 towards the active site of IscU (panel C).