**
Dear all,
We are excited to announce the introduction of Covalently Linked
Components (CLCs), a new class of reference small molecules that
facilitates identification of covalently linked multi-component ligands
across the whole PDB archive. This enhancement vastly improves the
accessibility and usability of small molecule data for users. Alongside
CLCs, we have further enriched the existing Peptide-like molecules
Reference Dictionary (PRD) files by providing additional metadata, such
as chemical properties and mapping between these molecules and other
chemical data resources.
As part of the update, we are also making changes to the PDBeChem FTP
directory structure, aimed at enhancing user experience and making small
molecule data in the Protein Data Bank in Europe (PDBe) more accessible.
In this update, we have introduced separate folders for three types of
reference files: Chemical Components (CCD), Covalently Linked Components
(CLC), and Peptide-like molecules Reference Dictionary (PRD), making it
easier for users to access specific data.
The PDBeChem pipeline that powers this process and updates this data
weekly, uses PDBe CCDUtils as its primary package. PDBe CCDUtils is an
RDKit-based toolkit for handling and analysing small molecules in the PDB.
For more information about CLC and these changes,
visit:https://www.ebi.ac.uk/pdbe/news/introducing-covalently-linked-components
https://www.ebi.ac.uk/pdbe/news/introducing-covalently-linked-components
*Urgent Notice: *Effective from January 1st, 2024, we will be retiring
the top-level sub-directories and files related to CCD (Chemical
Components) as part of our ongoing updates. This decision has been made
to streamline our data organisation and improve the user experience.
Detailed information regarding this change is provided in the
README.txt, accessible
at:https://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/README.txt
https://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/README.txt.
We value your cooperation and understanding as we strive to improve our
data infrastructure and user accessibility. Thankyou for your continued
support.
Kind Regards,
David
--
David Armstrong
Outreach and Training Lead
PDBe
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Hinxton
Cambridge CB10 1SD UK