Application of docking methodologies to modeled proteins
File(s)Paper Full.pdf (8.02 MB)
Accepted version
Author(s)
Singh, Amar
Dauzhenka, Taras
Kundrotas, Petras J
Sternberg, Michael JE
Vakser, Ilya A
Type
Journal Article
Abstract
Protein docking is essential for structural characterization of protein interactions. Besides providing the structure of protein complexes, modeling of proteins and their complexes is important for understanding the fundamental principles and specific aspects of protein interactions. The accuracy of protein modeling, in general, is still less than that of the experimental approaches. Thus, it is important to investigate the applicability of docking techniques to modeled proteins. We present new comprehensive benchmark sets of protein models for the development and validation of protein docking, as well as a systematic assessment of free and template‐based docking techniques on these sets. As opposed to previous studies, the benchmark sets reflect the real case modeling/docking scenario where the accuracy of the models is assessed by the modeling procedure, without reference to the native structure (which would be unknown in practical applications). We also expanded the analysis to include docking of protein pairs where proteins have different structural accuracy. The results show that, in general, the template‐based docking is less sensitive to the structural inaccuracies of the models than the free docking. The near‐native docking poses generated by the template‐based approach, typically, also have higher ranks than those produces by the free docking (although the free docking is indispensable in modeling the multiplicity of protein interactions in a crowded cellular environment). The results show that docking techniques are applicable to protein models in a broad range of modeling accuracy. The study provides clear guidelines for practical applications of docking to protein models.
Date Issued
2020-08-02
Date Acceptance
2020-03-07
Citation
Proteins: Structure, Function, and Bioinformatics, 2020, 88 (9), pp.1180-1188
ISSN
0887-3585
Publisher
Wiley
Start Page
1180
End Page
1188
Journal / Book Title
Proteins: Structure, Function, and Bioinformatics
Volume
88
Issue
9
Copyright Statement
© 2020 Wiley Periodicals, Inc. This is the accepted version of the following article: Singh, A, Dauzhenka, T, Kundrotas, PJ, Sternberg, MJE, Vakser, IA. Application of docking methodologies to modeled proteins. Proteins. 2020; 1– 9, which has been published in final form at https://doi.org/10.1002/prot.25889
Sponsor
Biotechnology and Biological Sciences Research Council (BBSRC)
Biotechnology and Biological Sciences Research Council (BBSRC)
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000520757000001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
BB/M011526/1
BB/P011705/1
Subjects
Science & Technology
Life Sciences & Biomedicine
Biochemistry & Molecular Biology
Biophysics
benchmarking
interactome
protein interactions
protein modeling
structure prediction
PREDICTION
COMPLEXES
OPTIMIZATION
CHALLENGE
TEMPLATES
Publication Status
Published
Date Publish Online
2020-03-13