Comput Biol Chem - Computational insight into nitration of human myoglobin.

Tópicos

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Resumo

Protein nitration is an important post-translational modification regulating protein structure and function, especially for heme proteins. Myoglobin (Mb) is an ideal protein model for investigating the structure and function relationship of heme proteins. With limited structural information available for nitrated heme proteins from experiments, we herein performed a molecular dynamics study of human Mb with successive nitration of Tyr103, Tyr146, Trp7 and Trp14. We made a detailed comparison of protein motions, intramolecular contacts and internal cavities of nitrated Mbs with that of native Mb. It showed that although nitration of both Tyr103 and Tyr146 slightly alters the local conformation of heme active site, further nitration of both Trp7 and Trp14 shifts helix A apart from the rest of protein, which results in altered internal cavities and forms a water channel, representing an initial stage of Mb unfolding. The computational study provides an insight into the nitration of heme proteins at an atomic level, which is valuable for understanding the structure and function relationship of heme proteins in non-native states by nitration.

Resumo Limpo

protein nitrat import posttransl modif regul protein structur function especi heme protein myoglobin mb ideal protein model investig structur function relationship heme protein limit structur inform avail nitrat heme protein experi herein perform molecular dynam studi human mb success nitrat tyr tyr trp trp made detail comparison protein motion intramolecular contact intern caviti nitrat mbs nativ mb show although nitrat tyr tyr slight alter local conform heme activ site nitrat trp trp shift helix apart rest protein result alter intern caviti form water channel repres initi stage mb unfold comput studi provid insight nitrat heme protein atom level valuabl understand structur function relationship heme protein nonnat state nitrat

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