title: Simple approach for ranking structure determining residues.
abstract: Mutating residues has been a common task in order to study structural properties of the protein of interest. Here, we propose and validate a simple method that allows the identification of structural determinants; i.e., residues essential for preservation of the stability of global structure, regardless of the protein topology. This method evaluates all of the residues in a 3D structure of a given globular protein by ranking them according to their connectivity and movement restrictions without topology constraints. Our results matched up with sequence-based predictors that look up for intrinsically disordered segments, suggesting that protein disorder can also be described with the proposed methodology.
authors.affiliation: Instituto de Biotecnología, Universidad Nacional Autónoma de México , Cuernavaca , Morelos , Mexico.
authors.forename: Oscar D
authors.initials: OD
authors.lastname: Luna-Martínez
authors.affiliation: División de Biología Molecular, Instituto Potosino de Investigación Científica y Tecnológica , San Luis Potosí , Mexico.
authors.forename: Abraham
authors.initials: A
authors.lastname: Vidal-Limón
authors.affiliation: Instituto de Biotecnología, Universidad Nacional Autónoma de México , Cuernavaca , Morelos , Mexico.
authors.forename: Miryam I
authors.initials: MI
authors.lastname: Villalba-Velázquez
authors.affiliation: Instituto de Biotecnología, Universidad Nacional Autónoma de México , Cuernavaca , Morelos , Mexico.
authors.forename: Rosalba
authors.initials: R
authors.lastname: Sánchez-Alcalá
authors.affiliation: Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México , Cuernavaca , Morelos , Mexico.
authors.forename: Ramón
authors.initials: R
authors.lastname: Garduño-Juárez
authors.affiliation: Department of Molecular Medicine and USF Health Byrd Alzheimer's Research Institute, University of South Florida, Tampa, FL, United States; Institute for Biological Instrumentation, Russian Academy of Sciences, Puschino, Moscow Region, Russia; Laboratory of Structural Dynamics, Stability and Folding of Proteins, Russian Academy of Sciences, St. Petersburg, Russia.
authors.forename: Vladimir N
authors.initials: VN
authors.lastname: Uversky
authors.affiliation: Instituto de Biotecnología, Universidad Nacional Autónoma de México , Cuernavaca , Morelos , Mexico.
authors.forename: Baltazar
authors.initials: B
authors.lastname: Becerril
keywords: Intrinsic disorder; Molecular dynamics; Shannon dynamical entropy; Thermodynamics