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. 2019 Jun 25;47(13):7130–7142. doi: 10.1093/nar/gkz551

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© The Author(s) 2019. Published by Oxford University Press on behalf of Nucleic Acids Research.

This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/4.0/), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited. For commercial re-use, please contact journals.permissions@oup.com

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Figure 3. — (A) HADDOCK score vs iRMSD from crystal structure (PDB ID: 2q2t). (B) HADDOCK score versus RMSD from lowest energy structure. For detailed statistics on top HADDOCK clusters for bound and unbound docking see Supplementary information S5.4C) Superimposition of the simulated docked complex (green) with the crystal structure (dark blue) together with close-ups. Upper close-up shows the spatial conservation of the nick, lower close-up shows the conserved stacking (Phe44-Phe215) and hydrogen bond (Lys5-Tyr217) interaction (Supplementary information S4).