Antibody-Antigen Binding Interface Analysis in the Big Data Era

Pedro B P S Reis; German P Barletta; Luca Gagliardi; Sara Fortuna; Miguel A Soler; Walter Rocchia

doi:10.3389/fmolb.2022.945808

Antibody-Antigen Binding Interface Analysis in the Big Data Era

Front Mol Biosci. 2022 Jul 14:9:945808. doi: 10.3389/fmolb.2022.945808. eCollection 2022.

Authors

Pedro B P S Reis^{1

2}, German P Barletta^{1

3

4}, Luca Gagliardi¹, Sara Fortuna¹, Miguel A Soler^{1

5}, Walter Rocchia¹

Affiliations

¹ CONCEPT Lab, Istituto Italiano di Teconologia, Genova, Italy.
² Bioisi, University of Lisbon, Lisbon, Portugal.
³ Universidad Nacional de Quilmes/CONICET, Quilmes, Argentina.
⁴ The Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy.
⁵ Dipartimento di Scienze Matematiche, Informatiche e Fisiche, Universita' di Udine, Udine, Italy.

Abstract

Antibodies have become the Swiss Army tool for molecular biology and nanotechnology. Their outstanding ability to specifically recognise molecular antigens allows their use in many different applications from medicine to the industry. Moreover, the improvement of conventional structural biology techniques (e.g., X-ray, NMR) as well as the emergence of new ones (e.g., Cryo-EM), have permitted in the last years a notable increase of resolved antibody-antigen structures. This offers a unique opportunity to perform an exhaustive structural analysis of antibody-antigen interfaces by employing the large amount of data available nowadays. To leverage this factor, different geometric as well as chemical descriptors were evaluated to perform a comprehensive characterization.

Keywords: antibody-antigen complex; complementarity-determining region (CDR); epitope analysis; paratope analysis; structure analysis and characterization.