Fast and accurate non-sequential protein structure alignment using a new asymmetric linear sum assignment heuristic

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Brown, Peter
Pullan, Wayne
Yang, Yuedong
Zhou, Yaoqi
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2016
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Abstract

Motivation: The three dimensional tertiary structure of a protein at near atomic level resolution provides insight alluding to its function and evolution. As protein structure decides its functionality, similarity in structure usually implies similarity in function. As such, structure alignment techniques are often useful in the classifications of protein function. Given the rapidly growing rate of new, experimentally determined structures being made available from repositories such as the Protein Data Bank, fast and accurate computational structure comparison tools are required. This paper presents SPalignNS, a non-sequential protein structure alignment tool using a novel asymmetrical greedy search technique.

Results: The performance of SPalignNS was evaluated against existing sequential and non-sequential structure alignment methods by performing trials with commonly used datasets. These benchmark datasets used to gauge alignment accuracy include (i) 9538 pairwise alignments implied by the HOMSTRAD database of homologous proteins; (ii) a subset of 64 difficult alignments from set (i) that have low structure similarity; (iii) 199 pairwise alignments of proteins with similar structure but different topology; and (iv) a subset of 20 pairwise alignments from the RIPC set. SPalignNS is shown to achieve greater alignment accuracy (lower or comparable root-mean squared distance with increased structure overlap coverage) for all datasets, and the highest agreement with reference alignments from the challenging dataset (iv) above, when compared with both sequentially constrained alignments and other non-sequential alignments.

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Bioinformatics

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32

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3

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© 2016 Oxford University Press. This is a pre-copy-editing, author-produced PDF of an article accepted for publication in Bioinformatics following peer review. The definitive publisher-authenticated version Fast and accurate non-sequential protein structure alignment using a new asymmetric linear sum assignment heuristic, Bioinformatics, Volume 32, Issue 3, 2016, Pages 370–377 is available online at: https://doi.org/10.1093/bioinformatics/btv580.

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Mathematical sciences

Biological sciences

Structural biology (incl. macromolecular modelling)

Bioinformatics and computational biology

Information and computing sciences

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