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Article

Structural and catalytic consequences of active-site vs. distal mutations in human dehalogenase: insights from molecular dynamics simulations.

Physical chemistry chemical physics : PCCP - 25 Mar 2026

Karmakar Soumyajit, Giri Biman, Mishra Sabyashachi

Abstract excerpt

Congenital hypothyroidism can result from mutations in human iodotyrosine deiodinase (hIYD), which catalyzes the deiodination of iodotyrosines (I-Tyr), a key step in thyroid hormone synthesis. Three homozygous mutations (R101W, F105-I106L, and I116T) are known causes of hypothyroidism. This computational study reveals that of the two loop I mutations in the flavin-binding domain (R101W and F105-I106L), F105-I106L...

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PMID: 41732096
DOI: 10.1039/d5cp04422g

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