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Computational insight into nitration of human myoglobin

Paper ID Volume ID Publish Year Pages File Format Full-Text
14996 1366 2014 6 PDF Available
Title
Computational insight into nitration of human myoglobin
Abstract

•Nitration of human Mb was investigated by MD simulation.•Nitration of Tyr103/Tyr146 slightly alters local conformation in heme site.•Nitration of Trp7/Trp14 shifts helix A apart from the rest of protein.•Nitration regulates the distribution and formation of internal cavities.•Structure of nitrated Mb represents an initial stage of unfolding.

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.

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Keywords
Heme proteins; Nitration; MD simulation; Heme active site; Internal cavity
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Computational insight into nitration of human myoglobin
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Publisher
Database: Elsevier - ScienceDirect
Journal: Computational Biology and Chemistry - Volume 52, October 2014, Pages 60–65
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us