Azahar: A PyMOL plugin for construction, visualization and analysis of glycan molecules

ARROYUELO, AGUSTINA.; VILA, JORGE A.; MARTÍN OSVALDO A.

Villa General Belgrano

Congreso; GlycoAR 2016; 2016

p { margin-bottom: 0.25cm; direction: ltr; line-height: 120%; text-align: left; }a:link { color: rgb(0, 0, 255); }Thereis an existing trend towards modelling complex molecular systems yetmost of the molecular software packages are protein-centered [1].Therefore, bioinformatics tools oriented to glycobiology are rare ordisperse [2]. This fact is not consistent with the evidence showingthat glycoconjugates are involved in most disease processes likeviral or bacterial infection, metastasis, autoimmunity orinflammation [3, 4], and that glycosylation is the most abundantpost-translational modification both in terms of number of modifiedproteins and consequential molecular diversity [5]. Therefore, theunderstanding of glycan tertiary structure is tightly paired with thecomprehension of their biological involvement. As with othermolecules, like proteins, visualization of the 3D structures ofglycans add valuable information for understanding their biologicalfunction. Hence, here we introduce Azahar, an environment for thecreation, visualization and analysis of glycan molecules. Azahar isimplemented in Python and works as a plugin for the well known PyMOLpackage [6]. Besides the already available visualization and analysisoptions provided by PyMOL, Azahar includes 3 cartoon-likerepresentations and tools for 3D structure caracterization such as acomformational search using a Monte Carlo with minimization routineand also tools to analyse single glycans or trajectories/ensemblesincluding radius of gyration, Ramachandran plots and hydrogen bonds.Azahar is freely available to install athttp://www.pymolwiki.org/index.php/Azaharand the source code is available athttps://github.com/agustinaarroyuelo/Azahar