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Magnesium ions (Mg2+) are vital for RNA structure and cellular functions. Present efforts in RNA structure determination and understanding of RNA functions are hampered by the inability to accurately locate Mg2+ ions in an RNA. Here we present a machine-learning method, originally developed for computer visual recognition, to predict Mg2+ binding sites in RNA molecules. By incorporating geometrical and electrostatic features of RNA, we capture the key ingredients of Mg2+-RNA interactions, and from deep learning, predict the Mg2+ density distribution. Five-fold cross-validation on a dataset of 177 selected Mg2+-containing structures and comparisons with different methods validate the approach. This new approach predicts Mg2+ binding sites with notably higher accuracy and efficiency. More importantly, saliency analysis for eight different Mg2+ binding motifs indicates that the model can reveal critical coordinating atoms for Mg2+ ions and ion-RNA inner/outer-sphere coordination. Furthermore, implementation of the model uncovers new Mg2+ binding motifs. This new approach may be combined with X-ray crystallography structure determination to pinpoint the metal ion binding sites.

Selective 2′-hydroxyl acylation analyzed by primer extension (SHAPE) chemical probing serves as a convenient and efficient experiment technique for providing information about RNA local flexibility. The local structural information contained in SHAPE reactivity data can be used as constraints in 2D/3D structure predictions. Here, we present SHAPE predictoR (SHAPER), a web server for fast and accurate SHAPE reactivity prediction. The main purpose of the SHAPER web server is to provide a portal that uses experimental SHAPE data to refine 2D/3D RNA structure selection. Input structures for the SHAPER server can be obtained through experimental or computational modeling. The SHAPER server can accept RNA structures with single or multiple conformations, and the predicted SHAPE profile and correlation with experimental SHAPE data (if provided) for each conformation can be freely downloaded through the web portal. The SHAPER web server is available at http://rna.physics.missouri.edu/shaper/.