Norine: update of the nonribosomal peptide resource

Abstract Norine, the unique resource dedicated to nonribosomal peptides (NRPs), is now updated with a new pipeline to automate massive sourcing and enhance annotation. External databases are mined to extract NRPs that are not yet in Norine. To maintain a high data quality, successive filters are applied to automatically validate the NRP annotations and only validated data is inserted in the database. External databases were also used to complete annotations of NRPs already in Norine. Besides, annotation consistency inside Norine and between Norine and external sources have reported annotation errors. Some can be corrected automatically, while others need manual curation. This new approach led to the insertion of 539 new NRPs and the addition or correction of annotations of nearly all Norine entries. Two new tools to analyse the chemical structures of NRPs (rBAN) and to infer a molecular formula from the mass-to-charge ratio of an NRP (Kendrick Formula Predictor) were also integrated. Norine is freely accessible from the following URL: https://bioinfo.cristal.univ-lille.fr/norine/

[1]  Valérie Leclère,et al.  Smiles2Monomers: a link between chemical and biological structures for polymers , 2015, Journal of Cheminformatics.

[2]  Zukang Feng,et al.  Chemical annotation of small and peptide-like molecules at the Protein Data Bank , 2013, Database J. Biol. Databases Curation.

[3]  Valérie Leclère,et al.  rBAN: retro-biosynthetic analysis of nonribosomal peptides , 2019, Journal of Cheminformatics.

[4]  George Papadatos,et al.  ChEMBL web services: streamlining access to drug discovery data and utilities , 2015, Nucleic Acids Res..

[5]  E. Kendrick A Mass Scale Based on CH2 = 14.0000 for High Resolution Mass Spectrometry of Organic Compounds. , 1963 .

[6]  Valérie Leclère,et al.  Norine, the knowledgebase dedicated to non-ribosomal peptides, is now open to crowdsourcing , 2015, Nucleic Acids Res..

[7]  George Papadatos,et al.  The ChEMBL database in 2017 , 2016, Nucleic Acids Res..

[8]  R. Süssmuth,et al.  Nonribosomal Peptide Synthesis-Principles and Prospects. , 2017, Angewandte Chemie.

[9]  Gregory Kucherov,et al.  NORINE: a database of nonribosomal peptides , 2007, Nucleic Acids Res..

[10]  Stefan Günther,et al.  StreptomeDB 2.0—an extended resource of natural products produced by streptomycetes , 2015, Nucleic Acids Res..

[11]  Evan Bolton,et al.  PubChem 2019 update: improved access to chemical data , 2018, Nucleic Acids Res..

[12]  Cole H. Christie,et al.  Protein Data Bank: the single global archive for 3D macromolecular structure data , 2018, Nucleic acids research.

[13]  Carla S. Jones,et al.  Minimum Information about a Biosynthetic Gene cluster. , 2015, Nature chemical biology.