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• W2170600614 endingPage "7222" @default.
• W2170600614 startingPage "7211" @default.
• W2170600614 abstract "Mercuric reductase, MerA, is a key enzyme in bacterial mercury resistance. This homodimeric enzyme captures and reduces toxic Hg2+ to Hg0, which is relatively unreactive and can exit the cell passively. Prior to reduction, the Hg2+ is transferred from a pair of cysteines (C558′ and C559′ using Tn501 numbering) at the C-terminus of one monomer to another pair of cysteines (C136 and C141) in the catalytic site of the other monomer. Here, we present the X-ray structure of the C-terminal Hg2+ complex of the C136A/C141A double mutant of the Tn501 MerA catalytic core and explore the molecular mechanism of this Hg transfer with quantum mechanical/molecular mechanical (QM/MM) calculations. The transfer is found to be nearly thermoneutral and to pass through a stable tricoordinated intermediate that is marginally less stable than the two end states. For the overall process, Hg2+ is always paired with at least two thiolates and thus is present at both the C-terminal and catalytic binding sites as a neutral complex. Prior to Hg2+ transfer, C141 is negatively charged. As Hg2+ is transferred into the catalytic site, a proton is transferred from C136 to C559′ while C558′ becomes negatively charged, resulting in the net transfer of a negative charge over a distance of ∼7.5 Å. Thus, the transport of this soft divalent cation is made energetically feasible by pairing a competition between multiple Cys thiols and/or thiolates for Hg2+ with a competition between the Hg2+ and protons for the thiolates." @default.
• W2170600614 created "2016-06-24" @default.
• W2170600614 creator A5018366869 @default.
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• W2170600614 creator A5089939001 @default.
• W2170600614 date "2014-11-13" @default.
• W2170600614 modified "2023-10-16" @default.
• W2170600614 title "X-ray Structure of a Hg²⁺ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg²⁺ Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs" @default.
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• W2170600614 doi "https://doi.org/10.1021/bi500608u" @default.
• W2170600614 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4245977" @default.
• W2170600614 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25343681" @default.
• W2170600614 hasPublicationYear "2014" @default.
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