title: Metrics of rhamnogalacturonan I with β-(1→4)-linked galactan side chains and structural basis for its self-aggregation.
abstract: Within the family of plant cell wall polysaccharides rhamnogalacturonans I are the most diverse and structurally complex members. In present study we characterize the 3-dimensional structures and dynamic features of the constituents of RG-I along MD trajectories. It is demonstrated that extended threefold helical structure of the rhamnogalacturonan linear backbone is the most energetically favorable motif. Branching helps to stabilize a conformer of the backbone twisted along 1→2 glycosidic linkage triggering the orientation of long side chains without altering the extended overall backbone chain conformation. Formation of anti-parallel pairing of the β-galactan side chains allows us to suggest a novel mode of non-covalent cross-linking in pectins. Studied structural elements are organized to report the first attempt to characterize 3D structure of RG-I focusing on the special case of flax tertiary cell wall and elucidate the structural basis underlying the formation of RG-I self-associates and functional role of RG-I in planta.
authors.affiliation: Kazan Institute of Biochemistry and Biophysics, Kazan Scientific Centre, Russian Academy of Sciences, Lobachevsky Str. 2/31, P.O. Box 30, 420111 Kazan, Russian Federation. Electronic address: olga.makshakova@kibb.knc.ru.
authors.forename: Olga N
authors.initials: ON
authors.lastname: Makshakova
authors.affiliation: Kazan Institute of Biochemistry and Biophysics, Kazan Scientific Centre, Russian Academy of Sciences, Lobachevsky Str. 2/31, P.O. Box 30, 420111 Kazan, Russian Federation.
authors.forename: Tatyana A
authors.initials: TA
authors.lastname: Gorshkova
authors.affiliation: Kazan Institute of Biochemistry and Biophysics, Kazan Scientific Centre, Russian Academy of Sciences, Lobachevsky Str. 2/31, P.O. Box 30, 420111 Kazan, Russian Federation.
authors.forename: Polina V
authors.initials: PV
authors.lastname: Mikshina
authors.affiliation: Kazan Institute of Biochemistry and Biophysics, Kazan Scientific Centre, Russian Academy of Sciences, Lobachevsky Str. 2/31, P.O. Box 30, 420111 Kazan, Russian Federation; Kazan (Volga Region) Federal University, Kremlyovskaya Str. 18, 420008 Kazan, Russian Federation.
authors.forename: Yuriy F
authors.initials: YF
authors.lastname: Zuev
authors.affiliation: Department of Molecular Pharmacochemistry, Centre National de la Recherche Scientifique, University of Grenoble Alpes, UMR 5063, 470 rue de la Chimie, BP 53, F-38041 Grenoble, France. Electronic address: spsergeperez@gmail.com.
authors.forename: Serge
authors.initials: S
authors.lastname: Perez
mesh_terms: D002473:Cell Wall / Q000737:chemistry*; D019597:Flax / Q000737:chemistry* / Q000166:cytology; D005685:Galactans / Q000737:chemistry*; D010368:Pectins / Q000737:chemistry*; D011134:Polysaccharides
chemical_list: D005685:Galactans; D011134:Polysaccharides; C042491:rhamnogalacturonan I; D010368:Pectins
keywords: Flax fibers; Galactan; Molecular dynamics; Plant polysaccharides; Rhamnogalacturonan I