Enzyme Structure Prediction and Pocket Analysis

Understanding the structure and dynamic properties of enzyme pockets is crucial for elucidating their biological functions. This knowledge is invaluable for enzyme engineering and drug development. Despite the vast number of enzyme sequences (>50 million), less than 1% have experimentally determined functions.

Enzyme structures can provide functional insights, such as substrate specificity. Tools like homology modeling and ligand docking algorithms are instrumental in deducing function from structure. Recent advances have led to the discovery of new metabolites, enzymes, and pathways. The rapid growth in the number of enzyme sequences inferred from sequenced genomes poses a challenge for functional assignment, as only a small fraction has been experimentally characterized.

The Figure 1 outlines the core considerations in ML-based protein engineering, focusing on defining model inputs (protein sequences, structures) and outputs (predicting biophysical properties, generating novel sequences/structures), highlighting increased complexity with advanced structure-based and generative modeling approaches. (doi: 10.1021/acscatal.3c03417.) Figure 1. In ML-guided protein engineering, the key considerations revolve around defining inputs and model outputs, with increasing complexity as models integrate structure-based and generative approaches. (Markus B, et al., 2023)

Service Strategies

To address these challenges, Creative Biogene introduced AI-based enzyme structure prediction and pocket analysis services, using advanced AI models and computational simulation technology to greatly improve the accuracy and efficiency of predictions, providing customers with faster and more accurate solutions.

AI-Driven Enzyme Structure Prediction

We utilize AI-based models to predict the three-dimensional structures of enzymes with remarkable precision, aiding in understanding the detailed architecture and potential functional sites.

Diffusion Network Prediction

Starting from atomic clouds, we use diffusion networks to iteratively converge on the most accurate enzyme structures, ensuring precision and reliability.

AI-Assisted Ligand Binding Simulation

Using AI algorithms, we simulate the binding of small molecules to enzyme active sites, providing insights into potential interactions and identifying novel binding sites and inhibitors.

Chemical Modification Simulation

We simulate chemical modifications, crucial for controlling enzyme functions and maintaining cellular health, particularly for studying post-translational modifications and their impacts.

Integration of Wet and Dry Lab Approaches

Combining computational predictions with experimental validation, we ensure the robustness and applicability of our results, enhancing overall accuracy through iterative refinement based on real-world data.

Continuous Innovation and Updates

Staying at the forefront of technological advancements, we continuously update our methodologies with the latest research findings and AI advancements, ensuring our clients receive the most advanced and effective solutions.

Service Advantages

Efficient Screening

Utilizing unsupervised models to efficiently screen enzyme mutant variants that adhere to evolutionary principles and natural constraints, significantly enhancing screening efficiency and positive rates.

Precision Optimization

Combining deep learning and machine learning technologies to precisely predict enzyme activity and stability, providing accurate optimization strategies.

Advanced Technology Platform

Creative Biogene possesses advanced laboratory facilities and technical platforms, offering comprehensive services from gene synthesis, site-directed mutagenesis, and expression purification, to functional testing.

Experienced Team

The company boasts an experienced team of scientists with rich expertise in directed evolution and enzyme engineering, providing clients with professional technical support and solutions.

Through Creative Biogene's Enzyme Structure Prediction and Pocket Analysis services, clients gain access to superior enzyme products that enhance production efficiency, reduce costs, and drive innovation in the industrial and pharmaceutical sectors. Discover the future of enzyme engineering and drug development with our solutions.

* For research use only. Not intended for any clinical use.

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