In our latest work, focusing on antibody and TCR CDRs, we take a step towards addressing this challenge:
1. We release ALL-conformations, a large dataset of 1.2 million structures capturing all experimentally observed conformational states of CDR3 loops and related loop motifs.
Code: github.com/oxpig/ITsFle...
Paper: www.nature.com/articles/s42...
Thanks to my co-authors Monica Fernández-Quintero, Sai Raghavan, Hannah Turner, Anant Gharpure, Johannes Loeffler, Catherine Wong, Guy Georges, Alexander Bujotzek, Andrew Ward, and Charlotte Deane
2. We introduce ITsFlexible, a tool that predicts CDR3 flexibility with high accuracy evaluated on crystal structure and MD data. Furthermore, we experimentally validate predictions of three challenging case studies using cryo-EM providing fruther evidence for ITsFlexible’s predictive accuracy.