Contents

    Engineering

    Molecular Experiments(Ⅰ)

    Week 1: 15-22 January 2025

    This week we mainly focused on the selection and discussion of topics (excluding preliminary social research and expert interviews).

    Week 2: 1-22 February 2025

    This week's focus is on gene cloning, or in other words, plasmid construction and validation.

    We optimized the codon and cloned the ADH3 gene (removed signal peptide sequence) to the pET46/Ek-LIC vector to construct the recombinant plasmid pET46/ADH3.

    Week 3-4: 23 February - 8 March 2025

    In the past fortnight, we has mainly focused on protein characterization and homogeneity analysis.

    • Gel filtration and chromatography: Conducted gel filtration chromatography, DEAE anion exchange chromatography, concentration and purity verification
    • Oligomeric state determination: The ADH3 peak was determined to be between the 158 kDa and 440 kDa markers
    • Electron microscopy analysis: Negative dyeing electron microscopy analysis showed a homogeneous octamer structure with a diameter of about 10 nm

    Week 5-6: 10-25 March 2025

    In the past half month, we has focused on the structural analysis of cryo-EM, which referred to the sample preparation and data collection, data processing and 3D reconstruction, model construction and space optimization.

    Week 7: 26 March - 6 April 2025

    This week we focused on structural analysis. We conducted a detailed analysis of substrate binding pockets, such as pocket composition and interaction, substrate binding key residues, OTA binding patterns, etc.

    Week 8: 7-16 April 2025

    This week we focused on rational design strategies for conceptualizing mutants.

    Based on the ADH3-D344N/OTA complex structure, we designed the amino acids bound to the substrate OTA to inactivate them one by one to verify their catalytic activity against OTA.

    • Design principle 1: Expand the substrate binding space (reduce the volume of the side chain)
    • Design principle 2: Enhance substrate-enzyme interaction (introduce hydrogen bonding or hydrophobicity)
    • Design principle 3: Adjust the substrate orientation (change the chemical properties of the side chain)

    Week 9: 17-25 April 2025

    This week we mainly focused on fixed-point mutation experiments. We successfully constructed mutant S88A,H163A,K210A,V217A,L218A,H251A,H253A,I325A and V347A.

    Week 10: 26 April - 5 May 2025

    In the past fortnight, we has mainly focused on the analysis and comparison of mutant enzyme active substances.

    After protein expression and purification, a SDS-PAGE was carried out to verify whether the protein had been expressed and the enzyme activity assay showed the key amino acid function, and we proposed the catalytic mechanism model of ADH3.

    Week 11: 6-15 May 2025

    This week we focused on the rational design strategies for conceptualizing mutants.

    Based on the results of the previous round of mutations, we designed mutations for L218, V347, and S88 sites:

    • L218 series: L218S,L218C,L218T,L218F,L218Y,L218W
    • V347 series: V347D,V347R,V347H,V347E,V347K
    • S88 series: S88D,S88R,S88H,S88E,S88K

    Week 14-15: 16-30 June 2025

    In the past fortnight, the focus has been on mutant protein expression and purification.

    The mutants were constructed and expressed, and the purity was verified through SDS-PAGE, showing that the protein purity was over 95% and the molecular weight was about 45 kDa.

    Week 16-17: 3 July - 11 July 2025

    In the past fortnight, we has mainly focused on the analysis and comparison of mutant enzyme active substances.

    The activities of S88E, S88K and S88H were increased by 3.7, 2.4 and 1.3 times, respectively. The activity of the series L218 and V347 mutants was significantly reduced.

    Week 18: 12-21 July 2025

    In the past fortnight, we has mainly focused on the review of the topic and analyzed the reasons for errors in the experiment as a whole and discussed the follow-up development direction of the topic.

    Molecular Experiments(Ⅱ)

    Week 1: 14-21 March 2025

    This week's focus was on the bioinformatics analysis, i.e. sequence analysis and genetic design.

    Based on the sequence analysis in the NCBI database, we compared AHD3 to screen the optimal gene sequence of interest (LlADH). Comprehensive analysis through bioinformatics tools. At the same time, its structural domains are predicted and compared.

    Week 2: 22-31 March 2025

    This week's focus was on the gene cloning, which referred to the plasmid construction and validation.

    We optimized the codon and cloned the LlADH gene (removed signal peptide sequence) to the pET46/Ek-LIC vector to construct the recombinant plasmid pET46/LlADH. We obtained 8 sequence-correct clones and saved them as LlADH-WT-1~8. Purification verification was performed at the same time.

    Week 3-4: April 1-16 2025

    In the past fortnight, we has mainly focused on protein characterization and homogeneity analysis.

    • Gel filtration chromatography: The molecular weight corresponding to the peak position of LlADH was about 350 kDa, consistent with the theoretical molecular weight of octamer (372 kDa)
    • Static light scattering analysis: Molecular weight was determined to be 351.9 kDa, confirming that LlADH was a homologous octamer
    • Electron microscopy analysis: Negative dyeing electron microscopy showed that the protein particles were uniformly distributed, with a diameter of about 10 nm, showing a typical octamer morphology

    Week 5: 17-23 April 2025

    This week's focus was on the analysis of LlADH hydrolysates and the acquisition of standard sample data.

    • HPLC testing: OTA retention time: 12.5 minutes, OTα retention time: 9.8 minutes
    • Mass spectrometry verification: Confirmed the molecular weight of OTα: [M+H]+ m/z 257.0189 (calculated value 257.0211), in line with the theoretical value

    Week 6-7: 24 April - 11 May 2025

    In the past fortnight, we has mainly focused on the analysis and comparison of enzyme active substances.

    • Temperature effect: Enzyme activity was highest at 45°C, maintained at more than 60% at 20-50°C
    • pH effect: Optimal pH was 8.5, activity maintained in the range of pH 7.5-9.0 by more than 50%
    • Metal ions effect: Fe²⁺, Cu²⁺ and Zn²⁺ significantly inhibit enzyme activity, other metal ions also show varying degrees of inhibition
    • Thermal stability: Stability was best at 20°C, residual activity dropped below 20% at 40°C

    We also compared the activity of LlADH with ADH3, and found that the hydrolytic activity of LlADH against OTA was twice that of ADH3.

    Week 8-9: 12-30 May 2025

    In the past fortnight, the focus has been on the structural analysis of cryo-EM. That is, sample preparation and data collection, data processing and 3D reconstruction, model construction and space optimization.

    Week 10: 1-8 June 2025

    This week we focused on the structural analysis and rational design.

    We conducted a detailed analysis of substrate-bound pockets, such as pocket composition and interaction, substrate binding to key residues, OTA binding mode (based on ADH3 superposition), etc. At the same time, the structural differences between LlADH and ADH3 were compared in detail.

    Week 11: 9-14 June 2025

    This week we focused on rational design strategies for conceptualizing mutants.

    Based on the ADH3/OTA complex structure, we designed mutants targeting substrate-binding pocket key residues. A total of 15 mutation types were designed.

    • Design principle 1: Expand the substrate binding space (reduce the volume of the side chain)
    • Design principle 2: Enhance substrate-enzyme interaction (introduce hydrogen bonding or hydrophobicity)
    • Design principle 3: Adjust the substrate orientation (change the chemical properties of the side chain)

    Week 12: 14-21 June 2025

    This week we mainly focused on fixed-point mutation experiments.

    The mutants we successfully constructed are S89D, S89F, S89H, S89K, and S89R; S91R; G131L; L219H; I326A; V348F,V348H,V348S.

    Some mutants failed to be built, such as G131F, L219K, and L219R.

    Week 13: 22-30 June 2025

    This week we focused on small-scale protein expression testing. We selected strains E. coli BL21 (DE3) to optimized the conditions for expression by testing.

    Week 14-15: 2-19 July 2025

    In the past fortnight, we has mainly focused on large-scale protein expression and purification.

    The purity verification by SDS-PAGE showed that the protein was over 95% and the molecular weight was about 45 kDa.

    • High expression levels: LlADH wild-type, S89H, S91R, L219H, I326A, and V348S
    • Medium expression levels: S89D, S89K, S89R, V348F, and V348H
    • Low expression levels: S89F and G131L

    Week 16-17: 20 July - 4 August 2025

    In the past fortnight, we has mainly focused on the analysis and comparison of mutant enzyme active substances.

    Based on wild type, the relative activity was 100%, and the activity of mutant I326A was significantly increased. V348F activity slightly increased; S89D, S89H, S89K, S89R, S91R, G131L, V348S, V348H activity decreased; L219H was completely inactivated.

    Week 18-19: 5-21 August 2025

    In the past fortnight, we has mainly focused on the review of the topic and analyzed the reasons for errors in the experiment as a whole and discussed the follow-up development direction of the topic.

    Week 20-21: 22 August - 11 September 2025

    In the past fortnight, the main focus has been on the upgrading of the expression system of mutants. We achieved efficient expression in Pichia pastoris, laying the foundation for industrialization and practical application.

    Modeling Experiments

    Biological Modeling Section

    • Week 1: Swiss-model homology modeling - Used Swiss-model website for homology modeling, compared key parameters GMQE and QMEAN
    • Week 2: LlADH docks with ligand OTA - Used PyMol to visualize the protein to find rigid structure for preliminary docking
    • Week 3: Molecular dynamics simulation - Used Amber force field and GAFF for ligand, 100ns simulation
    • Week 4: Molecular dynamics simulation results analysis - Analyzed RMSD, RMSF, RG and hydrogen bond analysis, found protein ligand complex was unstable
    • Week 5: Global docking of LlADH - Used Autodock Vina to screen protein ligand complex with lowest binding free energy
    • Week 6: Molecular dynamics simulation with new docking results - Processed protein and ligand files separately, conducted solvent return and energy minimization
    • Week 7: Calculating free energy landscape maps - Used Poisson-Boltzmann surface area method to calculate interaction and free energy
    • Week 8: Visualization of all results - Plotted results with origin to evaluate stability of protein-ligand reaction

    Condition Optimization Section

    • Week 9: Data cleaning and preprocessing - Cleaned reaction condition data, dealt with missing outliers, normalized enzyme activity
    • Week 10: Single-goal optimization analysis - Visualized data with single objective, expanded sample points by triple spline interpolation
    • Week 11: Prediction of multi-objective combination conditions - Used different hypothesis models and optimization algorithms, predicted by response surface method

    Climate Prediction Models Section

    • Week 12: Read relevant materials, familiarized with research background, supplemented basic concepts in meteorology
    • Week 13: Analyzed calculation ideas, sorted out possible schemes for combining machine learning and meteorological data
    • Week 14: Focused on design and implementation of model part, chose appropriate machine learning method
    • Week 15: Focused on model evaluation and result analysis, wrote code for visualization and verification