Protein Data Bank (RCSB PDB)

Operating system

Macromolecular docking

Protein Data Bank

The Internet

Web server

Energy landscape

Nursing

Pairwise comparison

Artificial intelligence

Chemistry

Computer science

Protein structure

Docking (animal)

Computational science

Biochemistry

Medicine

Nature Protocols

ClusPro is a web server that performs rigid-body docking of two proteins by sampling billions of conformations. Low-energy docked structures are clustered, and centers of the largest clusters are used as likely models of the complex. The ClusPro server (                https://cluspro.org                              ) is a widely used tool for protein–protein docking. The server provides a simple home page for basic use, requiring only two files in Protein Data Bank (PDB) format. However, ClusPro also offers a number of advanced options to modify the search; these include the removal of unstructured protein regions, application of attraction or repulsion, accounting for pairwise distance restraints, construction of homo-multimers, consideration of small-angle X-ray scattering (SAXS) data, and location of heparin-binding sites. Six different energy functions can be used, depending on the type of protein. Docking with each energy parameter set results in ten models defined by centers of highly populated clusters of low-energy docked structures. This protocol describes the use of the various options, the construction of auxiliary restraints files, the selection of the energy parameters, and the analysis of the results. Although the server is heavily used, runs are generally completed in <4 h.

The ClusPro web server for protein–protein docking