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Using restraints in EROS‐DOCK improves model quality in pairwise and multicomponent protein docking
Author(s) -
Ruiz Echartea Maria Elisa,
Ritchie David W.,
Chauvot de Beauchêne Isaure
Publication year - 2020
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.25959
Subject(s) - dock , docking (animal) , steric effects , pairwise comparison , macromolecular docking , chemistry , residue (chemistry) , protein–ligand docking , stereochemistry , computer science , protein structure , artificial intelligence , computational chemistry , molecular dynamics , biochemistry , virtual screening , medicine , nursing
Protein docking algorithms aim to predict the 3D structure of a protein complex from the structures of its separated components. In the past, most docking algorithms focused on docking pairs of proteins to form dimeric complexes. However, attention is now turning towards the more difficult problem of using docking methods to predict the structures of multicomponent complexes. In both cases, however, the constituent proteins often change conformation upon complex formation, and this can cause many algorithms to fail to detect near‐native binding orientations due to the high number of atomic steric clashes in the list of candidate solutions. An increasingly popular way to retain more near‐native orientations is to define one or more restraints that serve to modulate or override the effect of steric clashes. Here, we present an updated version of our “EROS‐DOCK” docking algorithm which has been extended to dock arbitrary dimeric and trimeric complexes, and to allow the user to define residue‐residue or atom‐atom interaction restraints. Our results show that using even just one residue‐residue restraint in each interaction interface is sufficient to increase the number of cases with acceptable solutions within the top 10 from 51 to 121 out of 173 pairwise docking cases, and to successfully dock 8 out of 11 trimeric complexes.