1. Cheminformatics and Metabolism Team The EBI Enzyme Portal

2. Enzyme-related resources at EBI MACiE

3. Enzyme-related resources at EBI Chemical Entities with Biological Interest Freely available repository of molecular entities. Main focus is on small chemical compounds Database of bioactive drug-like small molecules Contains calculated properties and abstracted bioactivities.

4. Mechanism, Annotation and Classification in Enzymes database of catalytic metal ions Enzyme-related resources at EBI MACiE Manually annotated database of chemical reactions Curated pathway database

5. Enzyme-related resources at EBI Protein Data Bank in Europe Protein structure Provides access to biological macromolecular structure data Database of biomedical research literature with text-mining tools Europe PMC

6. Enzyme-related resources at EBI Universal Protein Resource catalog of information on proteins Integrated relational Enzyme database enzyme nomenclature

7. Enzyme-related resources at EBI MACiE

8. Enzyme-related resources at EBI MACiE

9. Enzyme-related resources at EBI MACiE

10. Enzyme-related resources at EBI MACiE Enzyme Portal

11. Enzyme-related resources at EBI MACiE Enzyme Portal

12. Enzyme-related resources at EBI MACiE Enzyme Portal

13. Stakeholders' Requirements  Data source to be acknowledged  Free and open access to the data  Scope: Enzyme related resources

14. User Requirements - Functionalities Search Free text Protein sequence Chemical structure Browse EC classification Expression Taxonomy Disease Chemical compound Compare enzymes Customized downloads

15. User Requirements - Content  Enzyme Headline  Pathway  Reaction  Structure-Function  Diseases and Drugs  References

16. Searching The initial query is resolved into UniProt accessions: Keyword search: Uses EBI search web service Protein sequence search: Uses NCBI-BLAST web service UniProt accessions are filtered for enzymes and grouped as orthologs. A summary is built for every ortholog group using UniProt and IntEnz web services. Search results include ‘tags’ for related species, chemical compounds and diseases, which allow their filtering.

17. Enzyme data Retrieved on demand from the source: Enzyme highlight  IntEnz and UniProt WS Structure  PDBe WS (DAS) Reactions and pathways  Rhea and Reactome WS Small molecules  UniProt, ChEMBL, IntEnz, ChEBI WS Disease  UniProt and BioPortal WS (EFO, OMIM, MeSH) Literature  Europe PubMed Central, UniProt and PDBe WS

18. No releases, no curation Data is retrieved fresh from the source on demand. Only a minimal map of cross-references is kept in a database in order to speed up the building of search filters. The map is rebuilt immediately after every UniProt release.

19. Enzyme portal cross-references

20. Enzyme Portal home page

21. Enzyme Portal Results Page

26. Enzyme Portal Entry Summary

27. Enzyme Portal Protein Structure

28. Enzyme Portal Reactions/Pathways

30. Enzyme Portal Small Molecules

33. Enzyme Portal Diseases

34. Enzyme Portal Literature

35. Enzyme Portal Advanced Search

37. Enzyme Portal Advanced Result

38.  Search by sequence or chemical structure  Browsing  Enzyme comparison  Customised downloads Next Release date : January 2014 Enzyme Portal – Work in Progress

39. Acknowledgements  Data providers  Testers  User Experience Analysts  Everyone who has contributed to the Enzyme Portal  You Paula de MatosRafael Alcántara http://www.ebi.ac.uk/enzymeportal Christoph SteinbeckJoseph Onwubiko Jenny Cham

40. Time for exercises……. http://www.ebi.ac.uk/enzymeportal/