A Role of Newly Found Auxiliary Site in Phospholipase A1 from Thai Banded Tiger Wasp (Vespa affinis) in Its Enzymatic Enhancement: In Silico Homology Modeling and Molecular Dynamics Insights
Abstract
:1. Introduction
2. Results
2.1. Ves a 1 Modeling
2.2. Molecular Dynamic Simulation and Molecular Docking
2.3. Ves a 1 Auxiliary Binding Site Identification and Interaction with Phospholipid
3. Discussion
4. Materials and Methods
4.1. Phospholipase A1 Structure Preparation
4.2. Molecular Dynamics Simulation of Ves a 1 and Molecular Docking of a DMPC-Ves a 1 Complex
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Teajaroen, W.; Phimwapi, S.; Daduang, J.; Klaynongsruang, S.; Tipmanee, V.; Daduang, S. A Role of Newly Found Auxiliary Site in Phospholipase A1 from Thai Banded Tiger Wasp (Vespa affinis) in Its Enzymatic Enhancement: In Silico Homology Modeling and Molecular Dynamics Insights. Toxins 2020, 12, 510. https://doi.org/10.3390/toxins12080510
Teajaroen W, Phimwapi S, Daduang J, Klaynongsruang S, Tipmanee V, Daduang S. A Role of Newly Found Auxiliary Site in Phospholipase A1 from Thai Banded Tiger Wasp (Vespa affinis) in Its Enzymatic Enhancement: In Silico Homology Modeling and Molecular Dynamics Insights. Toxins. 2020; 12(8):510. https://doi.org/10.3390/toxins12080510
Chicago/Turabian StyleTeajaroen, Withan, Suphaporn Phimwapi, Jureerut Daduang, Sompong Klaynongsruang, Varomyalin Tipmanee, and Sakda Daduang. 2020. "A Role of Newly Found Auxiliary Site in Phospholipase A1 from Thai Banded Tiger Wasp (Vespa affinis) in Its Enzymatic Enhancement: In Silico Homology Modeling and Molecular Dynamics Insights" Toxins 12, no. 8: 510. https://doi.org/10.3390/toxins12080510