Balanomorpha, commonly known as barnacles, are leading biofouling animals belonging to subclass Cirripedia that adhere durably to different submerged surfaces by utilizing a chiefly proteinaceous cement. According to prior experiments, adhesion is most likely made possible by the self-assembling aggregates reputed as amyloid-like nanofibers. The secreted cement contains numerous proteins, among which CP19k and CP20k are thought to have a substantial influence on the adhesion process. The molecular configuration and atomistic interactions that result in this firm cement are not yet completely understood. Herein, artificial-intelligence-based structure prediction and molecular dockings were used to inspect the potential role of the AaCP19k and AaCP20k-1 of Amphibalanus amphitrite in the formation of amyloid-like nanofibers. The anticipated structure of AaCP19k was highly accurate, and its β-sandwich folding had a close resemblance to cross-β motifs found in amyloid nanofibers. In AaCP19k, β1–2 and β7–8 act as oligomerization sites where stable dimers and trimers can be assembled. These modeled oligomerization interfaces point to the self-assembly site through which fibrillization might happen. The structural flexibility of AaCP20k-1 yielded low-accuracy models, but a conserved β-hairpin and an α-helix were evident with high confidence. These structural properties can be employed in prospective studies to develop bioadhesives and design antifouling substances.

中文翻译：

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Amphibalanus amphitrite 水泥蛋白的结构研究：计算机研究

Balanomorpha，通常被称为藤壶，是属于 Cirripedia 亚纲的主要生物污损动物，它们利用主要是蛋白质的水泥持久地粘附在不同的水下表面上。根据之前的实验，粘附很可能是通过被称为类淀粉样纳米纤维的自组装聚集体实现的。分泌的骨水泥含有大量蛋白质，其中CP19k和CP20k被认为对粘附过程具有重大影响。形成这种坚固水泥的分子构型和原子相互作用尚不完全清楚。在此，利用基于人工智能的结构预测和分子对接来检查Amphibalanus amphitrite的AaCP19k和AaCP20k-1在类淀粉样纳米纤维形成中的潜在作用。AaCP19k 的预期结构非常准确，其 β 三明治折叠与淀粉样蛋白纳米纤维中发现的交叉 β 基序非常相似。在 AaCP19k 中，β1-2 和 β7-8 充当寡聚位点，可以在其中组装稳定的二聚体和三聚体。这些模拟的寡聚界面指向可能发生原纤维化的自组装位点。AaCP20k-1 的结构灵活性产生了低准确度的模型，但保守的 β-发夹和 α-螺旋明显且具有高置信度。这些结构特性可用于前瞻性研究，以开发生物粘合剂和设计防污物质。