Identifying Residues for Substrate Recognition in Human GPAT4 by Molecular Dynamics Simulations
Abstract
:1. Introduction
2. Results and Discussion
2.1. Multiple Sequence Alignment and Structural Analysis
2.2. GPAT1 Molecular Dynamics Simulations: Complex Built with AlphaFold Model and Experimentally Resolved Complex Yield Similar Results
2.3. GPAT4 Molecular Dynamics Simulations Reveal G3P’s Recognition Mechanism
2.4. Features of CoA’s Binding Revealed by Molecular Dynamics Simulations
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Mode ID | Conditions | Size (%) |
---|---|---|
1 | R427-G3P, H248-G3P | 32.3 |
2 | K296-G3P, R292-G3P | 17.8 |
3 | R427-G3P, K426-G3P | 9.1 |
4 | R148-G3P, R374-G3P | 8.9 |
5 | R427-G3P, K365-G3P | 13.2 |
6 | all and not above | 18.7 |
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Liu, Y.; Xu, Y.; Xu, Y.; Zhao, Z.; Cheng, G.-J.; Ren, R.; Chiang, Y.-C. Identifying Residues for Substrate Recognition in Human GPAT4 by Molecular Dynamics Simulations. Int. J. Mol. Sci. 2024, 25, 3729. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms25073729
Liu Y, Xu Y, Xu Y, Zhao Z, Cheng G-J, Ren R, Chiang Y-C. Identifying Residues for Substrate Recognition in Human GPAT4 by Molecular Dynamics Simulations. International Journal of Molecular Sciences. 2024; 25(7):3729. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms25073729
Chicago/Turabian StyleLiu, Yulan, Yunong Xu, Yinuo Xu, Zhihao Zhao, Gui-Juan Cheng, Ruobing Ren, and Ying-Chih Chiang. 2024. "Identifying Residues for Substrate Recognition in Human GPAT4 by Molecular Dynamics Simulations" International Journal of Molecular Sciences 25, no. 7: 3729. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms25073729