The tool

rBAN (retroBiosynthetic Analyisis of Nonribosomal peptides) is  a computational tool designed to predict the monomeric graph of NRPs from their atomic structure in SMILES format. This prediction is achieved through the “in silico” fragmentation of a chemical structure and matching the resulting fragments against the monomers of Norine for identification.

Usage

Inputs Form

SMILES: requires either the canonical or the isomeric SMILES of your target peptide.

Name your peptide: this field is only used to name the outputs. By default it is set to “Unknown”.

Norine Graph: Norine database annotates the NRPs using a graph representation. In case that you want to compare this annotation with the annotation provided by the software, the Norine graph should be introduced. The comparison of the two graphs is given in the output parameter named “Correctness”.

Click the button “Load example” to see an example query.

Outputs

Coverage: The ratio of annotated atoms. A compound fully annotated will have a coverage of 1.

Correctness: The ratio of correctly annotated atoms assuming that the Norine graph provided is correct. A compound correctly annotated will have a correctness of 1.

Downloads:

• Images: The resulting images can be downloaded in svg and png formats.
• JSON file: It contains a monomeric graph and an atomic graph of the peptide. Both with their respective annotations. The edges of the monomeric graph are labelled specifying the type of bond linking the two monomers (amino, ester, etc). The source of the edge points to the carbon side of the bond, while the target corresponds to the heteroatom.

Note that this tool was specifically design for NRPs, but it can also process proteogenic peptides.