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AQUA-DUCT 1.0: structural and functional analysis of macromolecules from an intramolecular voids perspective.
Magdziarz, Tomasz; Mitusinska, Karolina; Bzówka, Maria; Raczynska, Agata; Stanczak, Agnieszka; Banas, Michal; Bagrowska, Weronika; Góra, Artur.
Afiliação
  • Magdziarz T; Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
  • Mitusinska K; Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
  • Bzówka M; Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
  • Raczynska A; Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
  • Stanczak A; Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
  • Banas M; Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
  • Bagrowska W; Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
  • Góra A; Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
Bioinformatics ; 36(8): 2599-2601, 2020 04 15.
Article em En | MEDLINE | ID: mdl-31860077
ABSTRACT
MOTIVATION Tunnels, pores, channels, pockets and cavities contribute to proteins architecture and performance. However, analysis and characteristics of transportation pathways and internal binding cavities are performed separately. We aimed to provide universal tool for analysis of proteins integral interior with access to detailed information on the ligands transportation phenomena and binding preferences.

RESULTS:

AQUA-DUCT version 1.0 is a comprehensive method for macromolecules analysis from the intramolecular voids perspective using small ligands as molecular probes. This version gives insight into several properties of macromolecules and facilitates protein engineering and drug design by the combination of the tracking and local mapping approach to small ligands. AVAILABILITY AND IMPLEMENTATION http//www.aquaduct.pl. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Software / Proteínas Idioma: En Revista: Bioinformatics Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Software / Proteínas Idioma: En Revista: Bioinformatics Ano de publicação: 2020 Tipo de documento: Article