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. Author manuscript; available in PMC: 2020 Dec 30.
Published in final edited form as: J Chem Theory Comput. 2020 May 6;16(6):3689–3698. doi: 10.1021/acs.jctc.0c00258

Figure 3: Cys106 thiolate in DJ-1 is stabilized by a protonated Glu and a doubly protonated His.

Figure 3:

(a) Occupancies of the hydrogen bonds between Cys106 and Glu16 (red), His126 (cyan), or Gly75 (black) at different pH. (b) Deprotonated fractions of Cys106 (yellow) and His126 (cyan) at different pH. (c) Zoomed-in view of the structural environment of Cys106 in DJ-1 (PDB ID: 1P5F53).