Conformational ensembles for protein structure prediction.

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Tác giả: Wen Xiang Cheng, Qiyue Hu, Wenxin Ji, Si Tong Sheng, Qiong Shi, Gang Wu, Jiaan Yang, Junjie Yang, Peng Zhang, Suwen Zhao

Ngôn ngữ: eng

Ký hiệu phân loại: 620.139 Artificial stones

Thông tin xuất bản: England : Scientific reports , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 704030

Acquisition of conformational ensembles for a protein is a challenging task, which is actually involving to the solution for protein folding problem and the study of intrinsically disordered protein. Despite AlphaFold with artificial intelligence acquired unprecedented accuracy to predict structures, its result is limited to a single state of conformation and it cannot provide multiple conformations to display protein intrinsic disorder. To overcome the barrier, a FiveFold approach was developed with a single sequence method. It applied the protein folding shape code (PFSC) uniformly to expose local folds of five amino acid residues, formed the protein folding variation matrix (PFVM) to reveal local folding variations along sequence, obtained a massive number of folding conformations in PFSC strings, and then an ensemble of multiple conformational protein structures is constructed. The P53_HUMAN as a well-known protein and LEF1_HUMAN and Q8GT36_SPIOL as typical disordered proteins are token as the benchmark to evaluate the predicted outcomes. The results demonstrated an effective algorithm and biological meaningful process well to predict protein multiple conformation structures.
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