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相关概念视频

Nitric Oxide Signaling Pathway01:28

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Nitric oxide (NO), an inorganic gas, acts as a potent second messenger in most animal and plant tissues. NO diffuses out of the cells that produce it and enters the neighboring cells to generate a downstream response. NO synthase (NOS) catalyzes NO production by the deamination of the amino acid arginine. There are three isoforms of NOS. Endothelial cells have endothelial NOS (eNOS), nerve and muscle cells have neuronal NOS (nNOS), and macrophages produce inducible NOS (iNOS) upon exposure...
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The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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Nitrogen is an essential element in biological systems, forming a crucial component of proteins, nucleic acids, and other cellular constituents. Many bacteria and archaea acquire nitrogen in the form of nitrate (NO₃⁻) or ammonia (NH₃), which are then assimilated into biomolecules through specific enzymatic pathways.Assimilatory Nitrate ReductionWhen nitrate enters the cell, it undergoes a two-step reduction process known as assimilatory nitrate reduction. Initially, the enzyme...
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Chemiluminescence-based Assays for Detection of Nitric Oxide and its Derivatives from Autoxidation and Nitrosated Compounds
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氧化与铁胺结合:计算机模拟调查

Andresa Messias1, Andrea Pasquadibisceglie2, Diego Alonso de Armiño1

  • 1Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica, Analítica y Química Física, Universidad de Buenos Aires, Intendente Güiraldes 2160, C1428EHA Buenos Aires, Argentina; CONICET - Universidad de Buenos Aires, Instituto de Química-Física de los Materiales, Medio Ambiente y Energía (INQUIMAE), Ciudad Universitaria, Pabellón 2, C1428EHA Buenos Aires, Argentina.

Journal of inorganic biochemistry
|August 12, 2023
PubMed
概括

尼特罗宾丁 (Nbs) 由于铁原子移位而表现出缓慢的氧化 (NO) 结合,而不是连接体迁移障碍. NO 结合也会触发His-Fe 键的转移,与水分子形成稳定的替代形态.

关键词:
这是一个计算机模拟.血红蛋白是一种血红蛋白.氧化氧化是什么?亚酸丁丁是什么意思QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM

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科学领域:

  • 生物化学和分子生物学
  • 计算生物物理学的计算生物物理学

背景情况:

  • 尼特罗宾丁 (Nbs) 是保存的血红蛋白与暴露的血红铁.
  • 尽管远程可访问,但Nbs表现出比肌球蛋白 (Mbs) 更慢的配体结合动力学.
  • 与Nbs结合的氧化 (NO) 会削弱或裂开近端的胺铁结合.

研究的目的:

  • 为了阐明在Nitrobindins中的连接体结合动力学背后的分子机制.
  • 为了研究连接物迁移和结合形成在NO结合中的作用.
  • 为了了解NO相互作用时的近端胺-铁键动态.

主要方法:

  • 经典分子动力学模拟与指导分子动力学.
  • 根据Jarzinski的等式来计算连接体迁移的自由能量概况.
  • 量子古典 (QM-MM) 对His-Fe键动态的优化.

主要成果:

  • 在Nbs中连接体的迁移在很大程度上不受阻碍.
  • 结合的主要障碍是铁原子从血平面的显著移位.
  • NO 结合会诱导近端胺的稳定替代形态,与水分子相互作用.

结论:

  • 在Nbs中NO结合率缓慢的原因是铁原子的移位,而不是连接体的迁移.
  • 计算机模拟揭示了在NO结合时改变的His-Fe键稳定性的结构基础.
  • 在Nbs.中确定了近接胺的水媒介替代构造.