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Martí, M.A.; González Lebrero, M.C.; Roitberg, A.E.; Estrin, D.A. "Bond or cage effect: How nitrophorins transport and release nitric oxide" (2008) Journal of the American Chemical Society. 130(5):1611-1618
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Abstract:

Most blood-sucking insects possess salivary proteins which, upon injection into the victim's tissue, help them improve their feeding. One group of these salivary proteins takes advantage of the vasodilator properties of NO to perform this task. These proteins are the so-called nitrophorins (NPs). NPs are heme proteins that store and transport NO, which, when released in the victim's tissue, produces vasodilation and inhibition of blood coagulation. It has been proposed that NO binds tightly to NP at a low pH of around 5.6 and that once NPs are injected in the victims tissue, at a pH of approximately 7.4, a conformational change occurs which lowers NO affinity, allowing it to be released. In this work we have studied the NO release mechanism of NP4 at a molecular level using state of the art computer simulation techniques. We have used molecular dynamics (MD) simulations to study NP4 conformational dynamics at both pH values 5.6 and 7.4 and computed the corresponding free energy profile for NO release using a multiple steering molecular dynamics scheme. We also have used hybrid quantum mechanical/molecular mechanics (QM/MM) techniques to analyze the heme-NO structure and the Fe-NO bond strength in the different NP4 conformations. Our results provide the molecular basis to explain that NO escape from NP4 is determined by differential NO migration rates and not by a difference in the Fe-NO bond strength. In contrast to most heme proteins that control ligand affinity by modulating the bond strength to the iron, NP4 has evolved a cage mechanism that traps the NO at low pH and releases it upon cage opening when the pH rises. © 2008 American Chemical Society.

Registro:

Documento: Artículo
Título:Bond or cage effect: How nitrophorins transport and release nitric oxide
Autor:Martí, M.A.; González Lebrero, M.C.; Roitberg, A.E.; Estrin, D.A.
Filiación:Departamento de Química Inorgánica, Analítica, Y Química Fisica, Facultad de Ciencias Exactas Y Naturales, C1428EHA, Buenos Aires, Argentina
Quantum Theory and Project, Department of Chemistry, University of Florida, Gainesville, FL 32611-8435, United States
Palabras clave:Blood-sucking insects; Nitrophorins; Salivary proteins; Vasodilator properties; Blood; Coagulation; Computer simulation; Molecular dynamics; Nitrogen compounds; Proteins; Tissue; Biodiversity; hemoprotein; iron; ligand; nitric oxide; nitrophorin; saliva protein; unclassified drug; acidity; alkalinity; article; binding affinity; computer simulation; conformational transition; energy; feeding; insect; molecular dynamics; nonhuman; protein conformation; protein function; validation process; Computer Simulation; Hemeproteins; Hydrogen-Ion Concentration; Models, Molecular; Nitric Oxide; Protein Binding; Protein Structure, Tertiary; Salivary Proteins
Año:2008
Volumen:130
Número:5
Página de inicio:1611
Página de fin:1618
DOI: http://dx.doi.org/10.1021/ja075565a
Título revista:Journal of the American Chemical Society
Título revista abreviado:J. Am. Chem. Soc.
ISSN:00027863
CODEN:JACSA
CAS:iron, 14093-02-8, 53858-86-9, 7439-89-6; nitric oxide, 10102-43-9; Hemeproteins; Nitric Oxide, 10102-43-9; Salivary Proteins; nitrophorin
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00027863_v130_n5_p1611_Marti

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Citas:

---------- APA ----------
Martí, M.A., González Lebrero, M.C., Roitberg, A.E. & Estrin, D.A. (2008) . Bond or cage effect: How nitrophorins transport and release nitric oxide. Journal of the American Chemical Society, 130(5), 1611-1618.
http://dx.doi.org/10.1021/ja075565a
---------- CHICAGO ----------
Martí, M.A., González Lebrero, M.C., Roitberg, A.E., Estrin, D.A. "Bond or cage effect: How nitrophorins transport and release nitric oxide" . Journal of the American Chemical Society 130, no. 5 (2008) : 1611-1618.
http://dx.doi.org/10.1021/ja075565a
---------- MLA ----------
Martí, M.A., González Lebrero, M.C., Roitberg, A.E., Estrin, D.A. "Bond or cage effect: How nitrophorins transport and release nitric oxide" . Journal of the American Chemical Society, vol. 130, no. 5, 2008, pp. 1611-1618.
http://dx.doi.org/10.1021/ja075565a
---------- VANCOUVER ----------
Martí, M.A., González Lebrero, M.C., Roitberg, A.E., Estrin, D.A. Bond or cage effect: How nitrophorins transport and release nitric oxide. J. Am. Chem. Soc. 2008;130(5):1611-1618.
http://dx.doi.org/10.1021/ja075565a