CD147 Extracellular Region 3D Structure Determination
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Solution Overview
Problem
Current methods lack a comprehensive understanding of the three-dimensional structure of CD147 extracellular region and its active sites, hindering the development of effective treatments and diagnostics for diseases such as liver cancer, as well as the design of inhibitors to regulate tumorigenesis and inflammation.
Innovation Solution
Determination of the 3D structure of the CD147 extracellular region using X-ray diffraction and computational molecular modeling, allowing for the identification of active sites and the design of inhibitors, antibodies, or small molecules that can bind to CD147, thereby inhibiting its biological activities.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Loss of information
If the 3D structure of CD147 extracellular region is determined using X-ray diffraction and computational modeling, then the understanding of its active sites and binding mechanisms is improved, but the complexity of the research process and resource requirements increase
Solution Approach 1:
The patent segments the CD147 protein into its extracellular region for crystallization and structural analysis, separating this functional domain from the transmembrane and intracellular regions. This segmentation enables focused structural determination of the active sites while simplifying the overall research process by concentrating on a specific functional portion of the protein.
Solution Approach 2:
The patent employs computational molecular modeling as an intermediary tool to bridge the gap between the experimentally determined crystal structure and the functional understanding of active sites. This computational intermediary enables prediction and identification of binding mechanisms without requiring additional complex experimental procedures.
2Reliability
If inhibitors are designed based on the determined 3D structure, then the effectiveness of treating diseases such as liver cancer is improved, but the time and resources required for drug development increase
Solution Approach 1:
The patent performs preliminary structural determination and active site identification through X-ray diffraction and computational modeling before initiating drug design. This preliminary action establishes the structural foundation and binding mechanisms in advance, enabling subsequent inhibitor design to proceed more efficiently with reduced time and resource requirements.
Solution Approach 2:
The patent utilizes computational methods to simulate and analyze various binding parameters and interaction modes between potential inhibitors and the CD147 active sites. By changing and optimizing these parameters in silico, the patent identifies promising inhibitor candidates that can be rapidly transitioned to experimental validation, accelerating the overall drug development process.
3Measurement precision
If computational molecular modeling is used to identify binding sites and design inhibitors, then the precision of target engagement is improved, but the computational resources and expertise required increase
Solution Approach 1:
The patent applies computational molecular modeling to a limited but critical extent - specifically for analyzing the crystal structure and identifying active sites in the extracellular region. This partial application of computational methods provides sufficient precision for binding site identification without requiring excessive computational resources for the entire protein structure or all possible binding modes.
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
Enables structure-based drug design for regulating tumorigenesis, tumor metastasis, inflammation, and viral infection, providing a foundation for developing therapeutic agents that can effectively target CD147, enhancing treatment options for liver cancer and other conditions.
Implementation Method 1
Determination of the 3D structure of the CD147 extracellular region using X-ray diffraction
Data Source
Figure 1
Figure 2A~2B
Figure 3~4
AI summary
A crystal, a preparation method and 3D structure of CD147 extracellular region are provided. Such 3D structure is useful in the determination of the active site of CD147 extracellular region by computer modeling or molecular docking method. The crystal and/or 3D structure are useful in a structure-based drug design and the selection of an antibody, a ligand or an interacting molecule of CD 147 extracellular region.