ArticlePloS one2015
Molecular dynamic simulations reveal the structural determinants of Fatty Acid binding to oxy-myoglobin.
Article in PloS one, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed, 32 citations in OpenAlex.
- Adipocyte Myoglobin Is a Determinant of Energy Expenditure and a Potential Target to Limit Obesity.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Mutation-induced heme pocket destabilization in myoglobinopathy.Frontiers in bioinformatics · 2026Article
- Myoglobin inhibits breast cancer cell fatty acid oxidation and migration via heme-dependent oxidant production and not fatty acid binding.Free radical biology & medicine · 2024Article
- A versatile delivery vehicle for cellular oxygen and fuels or metabolic sensor? A review and perspective on the functions of myoglobin.Physiological reviews · 2024Review
- Article
- Review
- Computational Analysis Reveals Unique Binding Patterns of Oxygenated and Deoxygenated Myoglobin to the Outer Mitochondrial Membrane.Biomolecules · 2023Article
- Myoglobin-mediated lipid shuttling increases adrenergic activation of brown and white adipocyte metabolism and is as a marker of thermogenic adipocytes in humans.Clinical and translational medicine · 2022Article
- Pro-Apoptotic and Anti-Invasive Properties Underscore the Tumor-Suppressing Impact of Myoglobin on a Subset of Human Breast Cancer Cells.International journal of molecular sciences · 2022Article
- Myoglobin-Pyruvate Interactions: Binding Thermodynamics, Structure-Function Relationships, and Impact on Oxygen Release Kinetics.International journal of molecular sciences · 2022Article
- Myoglobin Interaction with Lactate Rapidly Releases Oxygen: Studies on Binding Thermodynamics, Spectroscopy, and Oxygen Kinetics.International journal of molecular sciences · 2022Article
- Heme Protein Binding of Sulfonamide Compounds: A Correlation Study by Spectroscopic, Calorimetric, and Computational Methods.ACS omega · 2022Article
- The Many Faces of Lipids in Genome Stability (and How to Unmask Them).International journal of molecular sciences · 2021Review
- On the potential role of globins in brown adipose tissue: a novel conceptual model and studies in myoglobin knockout mice.American journal of physiology. Endocrinology and metabolism · 2021Article
- Metabolic physiology and skeletal muscle phenotypes in male and female myoglobin knockout mice.American journal of physiology. Endocrinology and metabolism · 2021Article
- Structural and Energetic Insights Into the Interaction of Niacin With the GPR109A Receptor.Bioinformatics and biology insights · 2021Article
- Lessons from the post-genomic era: Globin diversity beyond oxygen binding and transport.Redox biology · 2020Review
- Binding energies and the entry route of palmitic acid and palmitoylcarnitine into myoglobin.Data in brief · 2018Article
- Exploring the entry route of palmitic acid and palmitoylcarnitine into myoglobin.Archives of biochemistry and biophysics · 2018Article
- Differential Interaction of Myoglobin with Select Fatty Acids of Carbon Chain Lengths C8 to C16.Lipids · 2017Article
Corrections and comments
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Authors and funding
8 authors at 4 institutions in 1 country.
Funding
Abstract
The mechanism(s) by which fatty acids are sequestered and transported in muscle have not been fully elucidated. A potential key player in this process is the protein myoglobin (Mb). Indeed, there is a catalogue of empirical evidence supporting direct interaction of globins with fatty acid metabolites; however, the binding pocket and regulation of the interaction remains to be established. In this study, we employed a computational strategy to elucidate the structural determinants of fatty acids (palmitic & oleic acid) binding to Mb. Sequence analysis and docking simulations with a horse (Equus caballus) structural Mb reference reveals a fatty acid-binding site in the hydrophobic cleft near the heme region in Mb. Both palmitic acid and oleic acid attain a "U" shaped structure similar to their conformation in pockets of other fatty acid-binding proteins. Specifically, we found that the carboxyl head group of palmitic acid coordinates with the amino group of Lys45, whereas the carboxyl group of oleic acid coordinates with both the amino groups of Lys45 and Lys63. The alkyl tails of both fatty acids are supported by surrounding hydrophobic residues Leu29, Leu32, Phe33, Phe43, Phe46, Val67, Val68 and Ile107. In the saturated palmitic acid, the hydrophobic tail moves freely and occasionally penetrates deeper inside the hydrophobic cleft, making additional contacts with Val28, Leu69, Leu72 and Ile111. Our simulations reveal a dynamic and stable binding pocket in which the oxygen molecule and heme group in Mb are required for additional hydrophobic interactions. Taken together, these findings support a mechanism in which Mb acts as a muscle transporter for fatty acid when it is in the oxygenated state and releases fatty acid when Mb converts to deoxygenated state.
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