Poster Presentation 14th Australian Peptide Conference 2022

Modeling protein-peptide interactions in the era of accurate structure prediction (#207)

Sebastian Kmiecik 1
  1. University of Warsaw, Warsaw, MAZOWIECKIE, Poland

In recent years, a variety of approaches have been developed for the structure prediction of protein-peptide complexes, and they have been increasingly incorporated into peptide drug design [1]. Very recently, we saw a breakthrough in protein structure prediction: the AlphaFold AI-based method demonstrated high accuracy competitive with experimental techniques. First attempts have been made to use the AlphaFold methodology in the prediction of protein-peptide complexes. In my talk, I will discuss the current status of the structure prediction field in application to protein-peptide complexes and future coming prospects. In addition, I will provide examples of our modeling pipelines allowing for protein-peptide docking with significant flexibility of peptides as well as protein receptors [2, 3].

  1. [1] Ciemny M, Kurcinski M, Kamel K, Kolinski A, Nawsad A, Schueler-Furman O, Kmiecik S. Protein–peptide docking: opportunities and challenges. Drug discovery today, 23 (8) 1530-1537, 2018
  2. [2] Kurcinski, M, Badaczewska-Dawid, A, Kolinski, M, Kolinski, A, Kmiecik, S. Flexible docking of peptides to proteins using CABS-dock. Protein Science, 29: 211– 222, 2020
  3. [3] Badaczewska-Dawid, A, Kmiecik, S, Kolinski M. Docking of peptides to GPCRs using a combination of CABS-dock with FlexPepDock refinement, Briefings in Bioinformatics, 22, 3, bbaa109, 2021