title: In silico homology modeling to predict functional properties of cruciferin.
abstract: Cruciferin is the major storage protein in Brassicaceae family oilseeds. The predominant cruciferin isoforms in  Arabidopsis thaliana  were investigated using homology modeling (HM) for their molecular structures and functional properties. The structure of  Brassica napus  procruciferin was used as the template for HM to determine the molecular structures and hypervariable regions. Hydrophobicity and electrostatic surface potential distribution on the intradisulfide-containing face (IA) and the interdisulfide-containing face (IE) indicated favorable interfacial and solubility properties. More heat-induced structural changes were predicted for the CruC homotrimer than for the CruA or CruB homotrimers. Structural features that facilitate flavor binding and limit proteolytic digestion were more readily observed in CruA and CruB than in CruC. On the basis of these comparative models, structural differences among cruciferin isoforms and their relevance to potential technofunctionalities were identified. This approach of functional property prediction will link protein structure to utilities and will be valuable in designing proteins for targeted applications.
authors.affiliation: Agriculture and Agri-Food Canada, Saskatoon, Saskatchewan S7N 0X2, Canada.
authors.forename: Thushan S
authors.initials: TS
authors.lastname: Withana-Gamage
authors.forename: Dwayne D
authors.initials: DD
authors.lastname: Hegedus
authors.forename: Xiao
authors.initials: X
authors.lastname: Qiu
mesh_terms: D000595:Amino Acid Sequence; D052179:Antigens, Plant / Q000737:chemistry; D017360:Arabidopsis; D029681:Arabidopsis Proteins / Q000737:chemistry* / Q000378:metabolism; D005916:Globulins / Q000737:chemistry* / Q000378:metabolism; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D055314:Seed Storage Proteins / Q000737:chemistry* / Q000378:metabolism; D012639:Seeds / Q000737:chemistry; D017386:Sequence Homology, Amino Acid; D012995:Solubility; D013329:Structure-Activity Relationship
chemical_list: D052179:Antigens, Plant; D029681:Arabidopsis Proteins; D005916:Globulins; D055314:Seed Storage Proteins; C571789:cruciferin A, Arabidopsis; C506890:cruciferin B, Arabidopsis; C506891:cruciferin C, Arabidopsis; C059777:cruciferin protein, Brassica napus