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AI-Based Homology Modelling of Fatty Acid Transport Protein 1 Using AlphaFold: Structural Elucidation and Molecular
Ranjitha Acharya1, Shilpa S Shetty2, Gollapalli Pavan2
1Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Biomolecules
|November 25, 2023
Summary
Fatty acid transport protein 1 (FATP1) is crucial for fatty acid import and cellular signaling. This study provides the first in silico 3D structure prediction of human FATP1, aiding in understanding its function and related diseases.
Area of Science:
- Biochemistry
- Structural Biology
- Molecular Medicine
Background:
- Fatty acid transport protein 1 (FATP1) facilitates long-chain fatty acid (LCFA) translocation and acts as an acyl-CoA ligase.
- FATP1 is vital in physiological processes and pathological conditions, including breast cancer, but its 3D structure remains unknown.
- Understanding FATP1's structure is key to elucidating its mechanism of action and developing targeted therapies.
Purpose of the Study:
- To predict and validate the 3D structure of human FATP1 isoforms.
- To provide structural insights for understanding FATP1's function and dysregulation.
Main Methods:
- In silico structure prediction using the ALPHAFOLD 2 model.
- Refinement and validation through molecular dynamics simulations.
Main Results:
- The study presents the first in silico predicted 3D structure of human FATP1.
- Molecular dynamics simulations refined and validated the predicted structure.
- Analysis revealed distinct properties and relative dynamics of FATP1 domains.
Conclusions:
- The predicted FATP1 structure offers a foundation for understanding its functional mechanisms.
- This structural information is crucial for investigating FATP1's role in diseases like breast cancer.
- Further research can leverage these findings for therapeutic development against FATP1-associated pathologies.
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