PICKLUSTER: A protein-interface clustering and analysis plug-in for UCSF ChimeraX

Abstract

AbstractMotivationThe identification and characterization of interfaces in protein complexes is crucial for understanding the mechanisms of molecular recognition. These interfaces are also attractive targets for protein inhibition. However, targeting protein interfaces can be challenging for large interfaces that consist of multiple interacting regions. We present PICKLUSTER -a program for identifying sub-interfaces in protein-protein complexes using distance clustering. The division of the interface into smaller “sub-interfaces” offers a more focused approach for targeting protein-protein interfaces.Availability and implementationThe plug-in PICKLUSTER is implemented for the molecular visualization program UCSF ChimeraX 1.4 and subsequent versions and and is freely available in the ChimeraX toolshed or, together with the source code, fromhttps://gitlab.com/topf-lab/pickluster.git).Contactmaya.topf@cssb-hamburg.de