Theoretical and Natural Science

- The Open Access Proceedings Series for Conferences

Theoretical and Natural Science

Vol. 3, 28 April 2023

Open Access | Article

AlphaFold2-based structure prediction and target study of PD-L1 protein

Zhuoya Yang * 1
1 University of Chinese Academy of Sciences, 19, Yuquan Road, Shijingshan District, Beijing, China (A), 100043

* Author to whom correspondence should be addressed.

Advances in Humanities Research, Vol. 3, 1-10
Published 28 April 2023. © 2023 The Author(s). Published by EWA Publishing
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Citation Zhuoya Yang. AlphaFold2-based structure prediction and target study of PD-L1 protein. TNS (2023) Vol. 3: 1-10. DOI: 10.54254/2753-8818/3/20220152.


PD-L1 is an immune protein in human body that can play an important role in cancer immunotherapy. By binding to antibodies, the binding activity of PD-L1 and PD-1 is blocked, which in turn inhibits cancer cells. Thus the structure of PD-L1 is very important in studying the binding of antibodies to it. However, experimental methods to solve the structures of PD- L1 and numerous complexes are expensive and consuming. Thus, it is essential to exploit computational methods to help biologists figure out the structures and the underlying mechanisms. In this paper, we explore whether AlphaFold2 is able to accurately predict the structure of PD-L1 and whether we can use AlphaFold2 to capture the binding sites of PD-L1 when binding to different antibodies. Our results show that AlphaFold2 has high confident scores and accuracy in predicting the structure of PD-L1 and the binding sites with atezolizumab and durvalumab. For the interaction between PD-L1 and the antibodies, AlphaFold2 can capture most of the hydrogen bonds as well as the salt bridges. Our work suggests that AlphaFold2 can not only be used as a tool to predict the structure of proteins, but also serves as a useful tool for antibody discovery, e.g. providing high-quality predicted structures for downstreaming docking, which brings new hope for drug discovery.


AlphaFold2, antibody, structure, PD-L1


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Data Availability

The datasets used and/or analyzed during the current study will be available from the authors upon reasonable request.

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Volume Title
Proceedings of the 2nd International Conference on Biological Engineering and Medical Science (ICBioMed 2022), Part I
ISBN (Print)
ISBN (Online)
Published Date
28 April 2023
Theoretical and Natural Science
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© 2023 The Author(s)
Open Access
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited

Copyright © 2023 EWA Publishing. Unless Otherwise Stated