title: Structural studies of a vasorelaxant lectin from Dioclea reflexa Hook seeds: Crystal structure, molecular docking and dynamics.
abstract: The three-dimensional structure of Dioclea reflexa seed lectin (DrfL) was studied in detail by a combination of X-ray crystallography, molecular docking and molecular dynamics. DrfL was purified by affinity chromatography using Sephadex G-50 matrix. Its primary structure was obtained by mass spectrometry, and crystals belonging to orthorhombic space group P212121were grown by the vapor diffusion method at 293K. The crystal structure was solved at 1.765Å and was very similar to that of other lectins from the same subtribe. The structure presented Rfactorand Rfreeof 21.69% and 24.89%, respectively, with no residues in nonallowed regions of Ramachandran plot. Similar to other Diocleinae lectins, DrfL was capable of relaxing aortic rings via NO induction, with CRD participation, albeit with low intensity (32%). In silico analysis results demonstrated that DrfL could strongly interact with complex N-glycans, components of blood vessel glycoconjugates. Despite the high similarity among Diocleinae lectins, it was also reported that each lectin has unique CRD properties that influence carbohydrate binding, resulting in different biological effects presented by these molecules.
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Vanir Reis
authors.initials: VR
authors.lastname: Pinto-Junior
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Vinicius José Silva
authors.initials: VJ
authors.lastname: Osterne
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Mayara Queiroz
authors.initials: MQ
authors.lastname: Santiago
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Jorge Luis Almeida
authors.initials: JL
authors.lastname: Correia
authors.affiliation: Universidade Federal do Cariri (UFCA), Brejo Santo, Ceará, Brazil.
authors.forename: Francisco Nascimento
authors.initials: FN
authors.lastname: Pereira-Junior
authors.affiliation: Universidade Federal de Santa Catarina (UFSC), Florianópolis, Santa Catarina, Brazil.
authors.forename: Rodrigo Bainy
authors.initials: RB
authors.lastname: Leal
authors.affiliation: Universidade Estadual do Ceará (UECE), Fortaleza, Ceará, Brazil.
authors.forename: Maria Gonçalves
authors.initials: MG
authors.lastname: Pereira
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Larissa Silva
authors.initials: LS
authors.lastname: Chicas
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Celso Shiniti
authors.initials: CS
authors.lastname: Nagano
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Bruno Anderson Matias
authors.initials: BA
authors.lastname: Rocha
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: José Caetano
authors.initials: JC
authors.lastname: Silva-Filho
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Wandemberg Paiva
authors.initials: WP
authors.lastname: Ferreira
authors.affiliation: Universidade Federal de Pernambuco (UFPE), Recife, Pernambuco, Brazil.
authors.forename: Cíntia Renata Costa
authors.initials: CR
authors.lastname: Rocha
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Kyria Santiago
authors.initials: KS
authors.lastname: Nascimento
authors.affiliation: Universidade Estadual do Ceará (UECE), Fortaleza, Ceará, Brazil. Electronic address: anassreuy@gmail.com.
authors.forename: Ana Maria Sampaio
authors.initials: AM
authors.lastname: Assreuy
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil. Electronic address: bscavada@ufc.br.
authors.forename: Benildo Sousa
authors.initials: BS
authors.lastname: Cavada
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D018360:Crystallography, X-Ray; D052598:Dioclea / Q000737:chemistry*; D008362:Mannosides / Q000737:chemistry / Q000378:metabolism; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D037121:Plant Lectins / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D011134:Polysaccharides / Q000737:chemistry / Q000378:metabolism; D000072417:Protein Domains; D051381:Rats; D012639:Seeds / Q000737:chemistry*; D014665:Vasodilator Agents / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology
chemical_list: D008362:Mannosides; D037121:Plant Lectins; D011134:Polysaccharides; D014665:Vasodilator Agents
keywords: DrfL; Structure; Vasorelaxation