Protein 3D Hydration: A Case of Bovine Pancreatic Trypsin Inhibitor
Abstract
:1. Introduction
2. Results
2.1. Internal Water in BPTI
2.2. BPTI Hydration
2.3. A Straightforward Procedure for Determining the Thickness of the Hydration Layer of Solute Molecules and Corresponding Hydration Numbers
2.3.1. Application of the Procedure in the Framework of MD Method
2.3.2. Application of the Procedure in the Framework of 3D-RISM Method
3. Discussion
4. Materials and Methods
4.1. MD Simulation
4.2. Three-Dimensional (3D)-RISM Calculations
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Regions with Relevant Protein Atoms | Hydration Number |
---|---|
Polar regions with N atoms | |
Polar regions with O atoms | |
Non-polar regions with C atoms | |
Regions with S atoms |
Regions with Relevant Protein Atoms | Hydration Number (3.2 Å) | Hydration Number (3.5 Å) | Hydration Number (3.6 Å) |
---|---|---|---|
Polar regions with N atoms | |||
Polar regions with O atoms | |||
Non-polar regions with C atoms | |||
Regions with S atoms | |||
Total hydration number |
Regions with Relevant Protein Radical | Hydration Number (3.6 Å) |
---|---|
Polar positively charged radicals | |
Polar negatively charged radicals | |
Non-polar radicals | |
Polar uncharged radicals | |
Total hydration number |
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Kruchinin, S.E.; Kislinskaya, E.E.; Chuev, G.N.; Fedotova, M.V. Protein 3D Hydration: A Case of Bovine Pancreatic Trypsin Inhibitor. Int. J. Mol. Sci. 2022, 23, 14785. https://doi.org/10.3390/ijms232314785
Kruchinin SE, Kislinskaya EE, Chuev GN, Fedotova MV. Protein 3D Hydration: A Case of Bovine Pancreatic Trypsin Inhibitor. International Journal of Molecular Sciences. 2022; 23(23):14785. https://doi.org/10.3390/ijms232314785
Chicago/Turabian StyleKruchinin, Sergey E., Ekaterina E. Kislinskaya, Gennady N. Chuev, and Marina V. Fedotova. 2022. "Protein 3D Hydration: A Case of Bovine Pancreatic Trypsin Inhibitor" International Journal of Molecular Sciences 23, no. 23: 14785. https://doi.org/10.3390/ijms232314785