Comparing the Effect of HPP on the Structure and Stability of Soluble and Membrane-Bound Polyphenol Oxidase from ‘Lijiang Snow’ Peach: Multispectroscopic and Molecular Dynamics Simulation
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials
2.2. Extraction and Purification of sPPO and mPPO
2.3. Enzyme Assay
2.4. Bioinformatics Analysis
2.5. Three-Dimensional Structure Modeling
2.6. High-Pressure Processing
2.7. CD Spectra Analysis
2.8. Fluorescence Spectra Analysis
2.9. Molecular Dynamics Simulation
2.10. Molecular Docking
2.11. Statistical Analysis
3. Results and Discussion
3.1. Bioinformatics and Three-Dimensional Structure Analysis of sPPO and mPPO
3.2. Effect of HPP on the Activity of sPPO and mPPO
3.3. Multispectral Analysis
3.4. MD Simulations of sPPO and mPPO at the Single-Molecule Level
3.4.1. RMSD and RMSF Analysis of sPPO and mPPO
3.4.2. The Secondary and Tertiary Structure Analysis of sPPO and mPPO
3.4.3. The Copper-Binding Region Analysis of sPPO and mPPO
3.4.4. The Three-Dimensional Conformational Change Analysis of sPPO and mPPO
3.5. Molecular Docking
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Purification Stages | Total Activity (U) | Total Protein (mg) | Specific Activity (U/mg) | Yield (%) | Purification Fold | |
---|---|---|---|---|---|---|
sPPO | Crude extract | 106,600 | 41.82 | 2549.02 | 100 | 1 |
40–80% (NH4)2SO4 precipitation | 49,650 | 12.05 | 4120.33 | 28.81 | 1.62 | |
DEAE Sepharose fast flow | 18,350 | 0.9812 | 18,701.59 | 2.35 | 7.34 | |
mPPO | Crude extract | 185,240 | 53.45 | 3465.67 | 100 | 1 |
40–80% (NH4)2SO4 precipitation | 106,340 | 19.06 | 5579.22 | 35.66 | 1.61 | |
DEAE Sepharose fast flow | 86,360 | 2.188 | 39,469.83 | 4.10 | 11.39 | |
Sephacryl S-200 HR 16/60 | 53,150 | 0.553 | 96,112.16 | 1.04 | 27.73 |
Pressure (MPa) | Volume (nm3) | Rg (nm) | SASA (nm2) | Hydrogen Bonds | |
---|---|---|---|---|---|
sPPO | 0.1 | 372.242 | 2.311 | 12,113.271 | 185.995 |
200 | 364.894 | 2.295 | 11,972.615 | 186.592 | |
400 | 361.495 | 2.262 | 11,603.713 | 180.403 | |
600 | 348.742 | 2.162 | 12,109.229 | 171.095 | |
mPPO | 0.1 | 682.572 | 2.264 | 16,219.570 | 406.263 |
200 | 678.115 | 2.258 | 16,358.267 | 411.625 | |
400 | 670.246 | 2.247 | 16,714.924 | 409.374 | |
600 | 665.864 | 2.232 | 16,993.183 | 402.333 |
Docking Indexes | 0.1 MPa | 200 MPa | 400 MPa | 600 MPa | |
---|---|---|---|---|---|
sPPO | T-Score | 4.065 | 4.696 | 4.016 | 3.503 |
Number of hydrogen bonds | 3 | 3 | 2 | 2 | |
Amino acid residues involved in hydrogen bonds | His24, His146, His150 | Asn76, Trp89, Asn156 | His24 | Gly209 | |
Average distance | 2.53 Å | 2.3 Å | 2.75 Å | 2.90 Å | |
mPPO | T-Score | 4.196 | 4.319 | 3.93 | 3.866 |
Number of hydrogen bonds | 3 | 4 | 2 | 2 | |
Amino acid residues involved in hydrogen bonds | Asn218, Ser246 | Arg213, Asp214, Asn218, Ser246 | Pro242, Gln455 | His93, His116 | |
Average distance | 2.17 Å | 2.05 Å | 2.60 Å | 3.05 Å |
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Zhou, H.; Bie, S.; Li, Z.; Zhou, L. Comparing the Effect of HPP on the Structure and Stability of Soluble and Membrane-Bound Polyphenol Oxidase from ‘Lijiang Snow’ Peach: Multispectroscopic and Molecular Dynamics Simulation. Foods 2023, 12, 1820. https://doi.org/10.3390/foods12091820
Zhou H, Bie S, Li Z, Zhou L. Comparing the Effect of HPP on the Structure and Stability of Soluble and Membrane-Bound Polyphenol Oxidase from ‘Lijiang Snow’ Peach: Multispectroscopic and Molecular Dynamics Simulation. Foods. 2023; 12(9):1820. https://doi.org/10.3390/foods12091820
Chicago/Turabian StyleZhou, Hengle, Shenke Bie, Zi Li, and Linyan Zhou. 2023. "Comparing the Effect of HPP on the Structure and Stability of Soluble and Membrane-Bound Polyphenol Oxidase from ‘Lijiang Snow’ Peach: Multispectroscopic and Molecular Dynamics Simulation" Foods 12, no. 9: 1820. https://doi.org/10.3390/foods12091820