Protein Structure Modeling

* Please be kindly noted that our services and products can only be used for research to organizations or companies and not intended for any clinical or individuals.

As a leading service provider in drug discovery and research, BOC Sciences is fully capable and committed to providing one-stop proteolysis targeting molecular drug discovery based on chimeric (PROTAC^®). We have accumulated rich practical experience and core technology in protein structure prediction, providing high-efficient and high-quality homologous modeling services for the majority of researchers.

Introduction

The biggest advantage of Protacs technology is that it can change the target from "non-drug" (undruggable) to "drug-free". Most small molecular drugs or McAbs need to bind to the active site of the enzyme or receptor, while Protacs can catch the target protein through any corner or gap. It is very important for PROTAC technology to study the three-dimensional structure of the protein. In recent years, the rapid development of structural biology provides a structural basis for studying and understanding the biological function of proteins. Generally speaking, the three-dimensional structure of proteins is mainly determined by experimental methods, such as X-ray crystallography or NMR spectroscopy (nuclear magnetic resonance spectroscopy). In fact, due to technical difficulties, the determination of the three-dimensional structure of proteins is very slow, and due to many reasons, the three-dimensional structures of some proteins are still difficult to know. With the help of computer simulation technology, scientists have developed a series of prediction methods. Among them, the most important technology is homologous modeling. Homology modeling, is a general term for transforming primary sequences into 3D structures according to template proteins. It is the most effective method to predict the three-dimensional structure of proteins. It is widely used because of its simplicity, efficiency and high accuracy.

Application

According to the theory that the three-dimensional structure of homologous proteins is more conservative than protein sequences, proteins with unknown structures can use one or more related structures to construct their three-dimensional structures on the premise that the identity of protein sequence consistency is greater than 30%. Using homologous modeling technology to construct the three-dimensional structure of the target protein can help researchers to deeply understand the structure-activity relationship of the target protein and provide strong support for structure-based rational drug design, protein function research and protein engineering research.

Our Services

• Sequence Query: Obtain homologous proteins with known structures as template proteins.
• Multiple sequence alignment: to determine the structurally conserved region (SCRs) and the corresponding frame structure of homologous proteins.
• Construction of three-dimensional structure of target protein.
• Energy minimization: usually an iterative process.
• Structural rationality evaluation.

Our Advantages

• 100% Post Service Assistance
• Continuously upgraded software tools
• Artificial intelligence (AI), molecular simulation and other technologies
• Creativity and chemistry/biology problem solving
• Competitive pricing and fast turn-around time
• Rich practical experience in many fields, such as drug design and screening, computational chemistry and chemical informatics, computational biology and bioinformatics, etc.

References:

1. Krieger, E., Nabuurs, S. B., & Vriend, G. (2003). Homology modeling. Methods of biochemical analysis, 44, 509-524.
2. Ma, D., Zou, Y., Chu, Y., Liu, Z., Liu, G., Chu, J., ... & Chang, Z. (2020). A cell-permeable peptide-based Protac against the oncoprotein CREPT proficiently inhibits pancreatic cancer. Theranostics, 10(8), 3708.

* PROTAC^® is a registered trademark of Arvinas Operations, Inc., and is used under license.