TRAPP

• Verfasst von: Kokh, Daria B. [VerfasserIn]
• Verfasst von: Richter, Stefan [VerfasserIn]
• Verfasst von: Henrich, Stefan [VerfasserIn]
• Verfasst von: Czodrowski, Paul [VerfasserIn]
• Verfasst von: Rippmann, Friedrich [VerfasserIn]
• Verfasst von: Wade, Rebecca C. [VerfasserIn]
• Titel: TRAPP
• Titelzusatz: a tool for analysis of Transient binding Pockets in Proteins
• Verf.angabe: Daria B. Kokh, Stefan Richter, Stefan Henrich, Paul Czodrowski, Friedrich Rippmann, and Rebecca C. Wade
• E-Jahr: 2013
• Jahr: April 27, 2013
• Umfang: 18 S.
• Fussnoten: Gesehen am 25.03.2021
• Titel Quelle: Enthalten in: Journal of chemical information and modeling
• Ort Quelle: Washington, DC : American Chemical Society, 1975
• Jahr Quelle: 2013
• Band/Heft Quelle: 53(2013), 5, Seite 1235-1252
• ISSN Quelle: 1549-960X
• DOI: doi:10.1021/ci4000294
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 175230540X

Abstract

We present TRAPP (TRAnsient Pockets in Proteins), a new automated software platform for tracking, analysis, and visualization of binding pocket variations along a protein motion trajectory or within an ensemble of protein structures that may encompass conformational changes ranging from local side chain fluctuations to global backbone motions. TRAPP performs accurate grid-based calculations of the shape and physicochemical characteristics of a binding pocket for each structure and detects the conserved and transient regions of the pocket in an ensemble of protein conformations. It also provides tools for tracing the opening of a particular subpocket and residues that contribute to the binding site. TRAPP thus enables an assessment of the druggability of a disease-related target protein taking its flexibility into account.