title: MUSTANG: a multiple structural alignment algorithm.
abstract: Multiple structural alignment is a fundamental problem in structural genomics. In this article, we define a reliable and robust algorithm, MUSTANG (MUltiple STructural AligNment AlGorithm), for the alignment of multiple protein structures. Given a set of protein structures, the program constructs a multiple alignment using the spatial information of the C(alpha) atoms in the set. Broadly based on the progressive pairwise heuristic, this algorithm gains accuracy through novel and effective refinement phases. MUSTANG reports the multiple sequence alignment and the corresponding superposition of structures. Alignments generated by MUSTANG are compared with several handcurated alignments in the literature as well as with the benchmark alignments of 1033 alignment families from the HOMSTRAD database. The performance of MUSTANG was compared with DALI at a pairwise level, and with other multiple structural alignment tools such as POSA, CE-MC, MALECON, and MultiProt. MUSTANG performs comparably to popular pairwise and multiple structural alignment tools for closely related proteins, and performs more reliably than other multiple structural alignment methods on hard data sets containing distantly related proteins or proteins that show conformational changes.
authors.affiliation: Department of Computer Science and Software Engineering, The University of Melbourne, Parkville, Melbourne, Victoria, 3010 Australia.
authors.forename: Arun S
authors.initials: AS
authors.lastname: Konagurthu
authors.forename: James C
authors.initials: JC
authors.lastname: Whisstock
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Stuckey
authors.forename: Arthur M
authors.initials: AM
authors.lastname: Lesk
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D019295:Computational Biology; D030562:Databases, Protein; D005914:Globins / Q000737:chemistry; D008958:Models, Molecular; D008969:Molecular Sequence Data; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D015203:Reproducibility of Results; D016415:Sequence Alignment / Q000379:methods*; D017386:Sequence Homology, Amino Acid; D012697:Serine Endopeptidases / Q000737:chemistry; D012984:Software; D040681:Structural Homology, Protein
chemical_list: D005914:Globins; D012697:Serine Endopeptidases