[HTML][HTML] Arpeggio: a web server for calculating and visualising interatomic interactions in protein structures
HC Jubb, AP Higueruelo, B Ochoa-Montaño… - Journal of molecular …, 2017 - Elsevier
Journal of molecular biology, 2017•Elsevier
Interactions between proteins and their ligands, such as small molecules, other proteins,
and DNA, depend on specific interatomic interactions that can be classified on the basis of
atom type and distance and angle constraints. Visualisation of these interactions provides
insights into the nature of molecular recognition events and has practical uses in guiding
drug design and understanding the structural and functional impacts of mutations. We
present Arpeggio, a web server for calculating interactions within and between proteins and …
and DNA, depend on specific interatomic interactions that can be classified on the basis of
atom type and distance and angle constraints. Visualisation of these interactions provides
insights into the nature of molecular recognition events and has practical uses in guiding
drug design and understanding the structural and functional impacts of mutations. We
present Arpeggio, a web server for calculating interactions within and between proteins and …
Abstract
Interactions between proteins and their ligands, such as small molecules, other proteins, and DNA, depend on specific interatomic interactions that can be classified on the basis of atom type and distance and angle constraints. Visualisation of these interactions provides insights into the nature of molecular recognition events and has practical uses in guiding drug design and understanding the structural and functional impacts of mutations. We present Arpeggio, a web server for calculating interactions within and between proteins and protein, DNA, or small-molecule ligands, including van der Waals', ionic, carbonyl, metal, hydrophobic, and halogen bond contacts, and hydrogen bonds and specific atom–aromatic ring (cation–π, donor–π, halogen–π, and carbon–π) and aromatic ring–aromatic ring (π–π) interactions, within user-submitted macromolecule structures. PyMOL session files can be downloaded, allowing high-quality publication images of the interactions to be generated. Arpeggio is implemented in Python and available as a user-friendly web interface at http://structure.bioc.cam.ac.uk/arpeggio/ and as a downloadable package at https://bitbucket.org/harryjubb/arpeggio.
Elsevier