Transmembrane Protein Docking with JabberDock

Rudden, Lucas S.P.; Degiacomi, Matteo T.

Abstract

Transmembrane proteins act as an intermediary for a broad range of biological process. Making up 20% to 30% of the proteome, their ubiquitous nature has resulted in them comprising 50% of all targets in drug design. Despite their importance, they make up only 4% of all structures in the PDB database, primarily owing to difficulties associated with isolating and characterizing them. Membrane protein docking algorithms could help to fill this knowledge gap, yet only few exist. Moreover, these existing methods achieve success rates lower than the current best soluble proteins docking software. We present and test a pipeline using our software, JabberDock, to dock membrane proteins. JabberDock docks shapes representative of membrane protein structure and dynamics in their biphasic environment. We verify JabberDock’s ability to yield accurate predictions by applying it to a benchmark of 20 transmembrane dimers, returning a success rate of 75.0%. This makes our software very competitive among available membrane protein–protein docking tools.

Citation

Rudden, L. S., & Degiacomi, M. T. (2021). Transmembrane Protein Docking with JabberDock. Journal of Chemical Information and Modeling, 61(3), 1493-1499. https://doi.org/10.1021/acs.jcim.0c01315

• Journal Article Type: Article
• Online Publication Date: Feb 26, 2021
• Publication Date: 2021-03
• Deposit Date: Mar 20, 2021
• Publicly Available Date: Feb 26, 2022
• Journal: Journal of Chemical Information and Modeling
• Print ISSN: 1549-9596
• Electronic ISSN: 1549-960X
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 61
• Issue: 3
• Pages: 1493-1499
• DOI: https://doi.org/10.1021/acs.jcim.0c01315
• Public URL: https://durham-repository.worktribe.com/output/1250746