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High pKa variability of cysteine residues in structural databases and the effect of H-bond contributions

Marino, Stefano M.; Soylu, Inanc


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    <subfield code="a">Objective: Our first objective was to extensively compare two most common empirical protein pKa predictors, propka1.0 (ppka1) and propka3.0 (ppka3); we have specifically compared them as tools for high-throughput analyses of structural datasets with a particular focus on the amino acid Cysteine (Cys); afterwards, our goal was to assess their performances with known instances of reactive Cys residues.</subfield>
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