Identificación de sitios alostéricos en proteínas de Homo sapiens que interactúan con la molécula de ATP mediante la herramienta Deacon Active Site Profiler (DASP3)

Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)Duarte González, Mario EnriqueGonzález Rosas, Adriana Camila2021-03-022021-03-022020-07-21http://repositorio.uan.edu.co/handle/123456789/2216Active proteins and allosteric sites are distinguished in proteins. The latter have their binding site within the enzyme in a diﬀerent place from the active site. Its importance lies in the contribution it makes in the inhibition and / or activation of its biological function, this, through molecules (ligands) that act as allosteric modulators, being a basis for the design of drugs, since they provide fewer adverse eﬀects than traditional ones. (active regulators). One of the main molecules that can act as an allosteric regulator is adenosine triphosphate (ATP), since it is essential for obtaining cellular energy. Among the public databases that have information on the structure of proteins, is the National Center for Biotechnology Information (NCBI), there are 1,364,990 proteins in Homo sapiens, some of which have not been studied and therefore it is not known if there is an allosteric site, nor its molecular position. In the work that follows, the creation of an allosteric site proﬁle (ASP) is presented, from three proteins and with the help of the Deacon Active Site Proﬁler 3 tool (DASP3), which allows identify active sites by creating an active site proﬁle; these proteins, through the reviewed literature, are known allosteric site in interaction with the ATP ligand.En las proteínas se distinguen los sitios activos y los sitios alostéricos. Estos últimos poseen su sitio de unión dentro de la enzima en un lugar diferente al del sitio activo. Su importancia radica en la contribución que realiza en la inhibición y/o activación de su función biológica, esto, mediante moléculas (ligandos) que actúan como moduladores alostéricos, siendo una base para el diseño de fármacos, pues proporcionan menos efectos adversos que los tradicionales (reguladores activos). Una de las principales moléculas que puede actuar como regulador alostérico es el adenosín trifosfato (ATP), ya que es fundamental para la obtención de energía celular. Entre las bases de datos públicas que cuentan con información sobre la estructura de las proteínas, se encuentra el National Center for Biotechnology Information (NCBI), allí existen 1’364.990 proteínas en Homo sapiens, algunas de estas no han sido estudiadas y por tanto no se conoce si existe un sitio alostérico, ni su posición molecular. En el trabajo que se desarrolla a continuación, se presenta la creación de un perﬁl de sitio alostérico (ASP), a partir de tres proteínas y con la ayuda de la herramienta Deacon Active Site Proﬁler 3 (DASP3), que permite identiﬁcar sitios activos a partir de la creación de un perﬁl de sitio activo; a dichas proteínas, por medio de la literatura revisada, se les conoce sitio alostérico en interacción con el ligando ATP.spaAcceso abiertoProteínasSitio alostéricoATPBioinformáticaDASP3DockingIdentificación de sitios alostéricos en proteínas de Homo sapiens que interactúan con la molécula de ATP mediante la herramienta Deacon Active Site Profiler (DASP3)Trabajo de grado (Pregrado y/o Especialización)ProteinsAllosteric SiteATPBioinformaticsDASP3Dockinginfo:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2O Flores Herrera, E Rendón Huerta, H Riveros Rosas, A Sosa Peinado, E Vázquez Contreras, and I Velázquez López. La estructura y la visualización molecular de proteínas. 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