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Updated: May 14, 2025

Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web
Published on: July 16, 2017
PocketSCP: A Method for Spatiotemporal Topological Visualization and Analysis of Protein Pocket Dynamics
Dongliang Guo1,2, Hanqing Zhao1, Jiabin Huang1
1School of Information Science and Engineering, Yanshan University, Qinhuangdao 066004, P. R. China.
Abstract:
The identification and analysis of pockets are crucial for understanding the functional mechanisms and therapeutic potential of proteins. However, it is challenging to track the dynamic characteristics of the pockets. In this paper, we present a method for the visualization and analysis of protein pocket dynamics called PocketSCP. Initially, the representation of lining amino acid atoms is proposed to characterize the spatiotemporal and topological properties of pockets. Subsequently, 3D mapping based on a reference molecular conformation is designed to generate 3D distribution maps of pockets. To facilitate observation and analysis, 3D to 2D plane mapping based on equidistant azimuthal projection is designed, leveraging the near-spherical shape properties of protein molecules. Finally, the efficacy of our method in identifying potential patterns within protein pockets is demonstrated through experimental validation.
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