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首页> 外文期刊>Structural Chemistry >New insights in the opening mechanism of the heart-type fatty acid binding protein in its apo form (apo-FABP3)
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New insights in the opening mechanism of the heart-type fatty acid binding protein in its apo form (apo-FABP3)

机译：其APO形式中心型脂肪酸结合蛋白的开放机制的新见解（APO-FABP3）

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摘要

The apo-FABP3 was simulated through molecular dynamics at different temperatures-close to the physiological-allowing for the establishment of a new opening mechanism and the existence of three conformations: (1) closed, (2) semi-open, and (3) open, which alternated continuously during simulations. In this model, the opening of the closed apo-FABP3 starts with the loss of H-bonds between Arg78 residue and two water molecules inside the cavity, which triggers a series of structural conformations leading to the semi-open state of apo-FABP3. Thereafter, the loss of hydrophobic interactions between the alpha 2-helix and the beta C-beta D loop and between loops alpha 1-alpha 2 and beta E-beta F expose the cavity even more, leading to the open conformation of the apo-FABP3. The loss of H-bonds by Arg78 was the result of the flow of water molecules between the cavity and the solvent in the closed apo-FABP3, though tunnels. Residues implicated in the proposed opening mechanism are conserved in the subfamily IV of FABPs, to which FABP3 pertains, suggesting that this mechanism is conserved in this subfamily. Our model establishes the importance of water dynamics in the activation of the FABP3 and aims to be a useful tool shedding light on the new insights into the structure and function of FABPs.
机译：通过在不同温度下的分子动力学模拟apo-fabp3 - 接近生理学 - 允许建立新的开放机制和三构象的存在：（1）关闭，（2）半开，（3）打开，在仿真期间连续交替。在该模型中，闭合APO-FABP3的开口以ARG78残基与腔内的两个水分子之间的H键丧失，其触发了一系列结构构象，导致APO-FABP3的半开放状态。此后，α2-螺旋和βC-βD循环之间的疏水性相互作用和回路之间的疏水相互作用甚至更加曝光腔体，导致apo-的开放构象Fabp3。 ARG78的H键丧失是腔室中腔和溶剂之间的水分子流动的结果，尽管隧道。将在所提出的开启机构中涉及的残基在Fabps的亚家族IV中保守，Fabp3涉及，这表明该机制在该亚家族中被保守。我们的模型建立了水动力学在Fabp3激活中的重要性，并旨在成为新洞察于Fabps结构和功能的有用工具脱落。

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