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We executed various distinctive HADDOCK docking experiments, during which Zn1 was approached for the \(5'\) stop of this Zn2-DNA intricate at different time frames of the MD simulation. In the following, we check here clearly show two representative conditions from time to time t = 2 ns (Fig.
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AlphaFold2 as a substitute predicted your entire structure of PARP-one with all its domains: within the AlphaFold2 model, all important domains of PARP-one are similar to the corresponding solution framework obtained from NMR scientific studies within just an inexpensive self-confidence interval, apart from the disordered linker extend of thirteen amino acids connecting the Zn1 and Zn2 domains.
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