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In silico-based Enzyme Binding Site Analysis

Computer simulation is a promising approach that allows the visualization of molecular structure modeling and docking. Based on this technique, Creative Biolabs provides high-quality services of molecular modeling and docking and helps our customers comprehensively understanding the chemical and topological features of the enzyme binding site and the basis of enzyme and its substrate recognition.

Enzyme Binding Site Analysis

The enzyme binding site is a region that binds to its substrate with specificity. The function of enzyme catalysis lies in the specific binding of an enzyme and its substrate which is determined by the amino acid sequence and the structure of the substrates. In order to better understand the structure and function of the enzyme and accelerate enzyme design, in silico technique is used, which can perform molecular modeling, docking, and molecular dynamics simulation on the computer. Currently, energy functions are widely used for enzyme-substrate binding prediction, which can rank and score enzyme-substrate binding site predictions because binding involves a trade-off between the lowest-energy conformations of the free enzyme and the lowest-energy conformation of enzyme-substrate binding complex.

Docked complex of UGT with kaempferol and UDP-glucose. Fig.1 Docked complex of UGT with kaempferol and UDP-glucose. (Sharma, 2014)

What Can We Do?

We have accumulated extensive experience in molecular modeling, docking, and molecular dynamics simulation and are confident in offering a full range of one-stop enzyme-substrate binding site analysis services with high quality and low cost for global customers. We not only discover the potential inhibitors of an enzyme by computational docking analysis using PyRx, AutoDock Vina option based on scoring functions but also explore the enzyme binding site feature and substrate selectivity through molecular modeling, docking and dynamics simulation studies. Besides, we are also capable of designing and customizing personalized computational docking analysis scheme according to your special requirement.

Our Features


With years of experience in computational ligand-target docking studies, Creative Biolabs is committed to offering comprehensive services of enzyme binding site analysis based on molecular modeling and docking. We have served a number of customers and won a good reputation in the in silico-based enzyme binding site analysis. If you are interested in our services, please don't hesitate to contact us and discuss your project.

Reference

  1. Sharma, R.; et al. In-silico analysis of binding site features and substrate selectivity in plant flavonoid-3-O glycosyltransferases (F3GT) through molecular modeling, docking and dynamics simulation studies. PLoS One. 2014, 9(3): e92636.

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