Large-scale structure prediction by improved contact predictions and model quality assessment.

Michel M, Menéndez Hurtado D, Uziela K, Elofsson A

Bioinformatics 33 (14) i23-i29 [2017-07-15; online 2017-09-09]

Accurate contact predictions can be used for predicting the structure of proteins. Until recently these methods were limited to very big protein families, decreasing their utility. However, recent progress by combining direct coupling analysis with machine learning methods has made it possible to predict accurate contact maps for smaller families. To what extent these predictions can be used to produce accurate models of the families is not known. We present the PconsFold2 pipeline that uses contact predictions from PconsC3, the CONFOLD folding algorithm and model quality estimations to predict the structure of a protein. We show that the model quality estimation significantly increases the number of models that reliably can be identified. Finally, we apply PconsFold2 to 6379 Pfam families of unknown structure and find that PconsFold2 can, with an estimated 90% specificity, predict the structure of up to 558 Pfam families of unknown structure. Out of these, 415 have not been reported before. Datasets as well as models of all the 558 Pfam families are available at . All programs used here are freely available.

Affiliated researcher

PubMed 28881974

DOI 10.1093/bioinformatics/btx239

Crossref 10.1093/bioinformatics/btx239

pii: 3953955
pmc: PMC5870574

Publications 9.5.0