D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics.
Zhaoqiang ChenXinben ZhangCheng PengJinan WangZhijian XuKaixian ChenJiye ShiJianming ZhuPublished in: Journal of chemical information and modeling (2019)
The intrinsic dynamic properties of the ligand-binding pockets of proteins are important for the protein function mechanism and thus are useful to drug discovery and development. Few methods are available to study the dynamic properties, such as pocket stability, continuity, and correlation. In this work, we develop a method and web server, namely, D3Pockets, for exploring the dynamic properties of the protein pocket based on either molecular dynamics (MD) simulation trajectories or conformational ensembles. Application of D3Pockets on five target proteins as examples, namely, HIV-1 protease, BACE1, L-ABP, GPX4, and GR, uncovers more information on the dynamic properties of the ligand-binding pockets, which should be helpful to understanding protein function mechanism and drug design. The D3Pockets web server is available at http://www.d3pharma.com/D3Pocket/index.php .
Keyphrases
- molecular dynamics
- protein protein
- drug discovery
- amino acid
- density functional theory
- binding protein
- hepatitis c virus
- emergency department
- depressive symptoms
- healthcare
- human immunodeficiency virus
- antiretroviral therapy
- hiv aids
- single molecule
- electronic health record
- health information
- men who have sex with men