A new article in /Structure/ <https://doi.org/10.1016/j.str.2021.02.004>
describes new features, including branched representations and 2D SNFG
images for carbohydrates, identification of ligands of interest, 3D
views of electron density fit, and 2D images of small molecule geometry.
These enhancements and processes for validation of 3D small-molecular
structures reflect recommendations from the wwPDB/CCDC/D3R Ligand
Validation Workshop and the adoption of software through community
collaborations.
This manuscript also highlights enhancements made since the initial
implementation of Validation Reports as described in Validation of the
Structures in the Protein Data Bank (2017) Structure 25: 1916-1927 doi:
10.1016/j.str.2017.10.009 <https://doi.org/10.1016/j.str.2017.10.009>.
*Enhanced Validation of Small-Molecule Ligands and Carbohydrates in the
Protein Data Bank *
Zukang Feng, John D. Westbrook, Raul Sala, Oliver S. Smart, Gérard
Bricogne, Masaaki Matsubara, Issaku Yamada, Shinichiro Tsuchiya, Kiyoko
F. Aoki-Kinoshita, Jeffrey C. Hoch, Genji Kurisu, Sameer Velankar,
Stephen K. Burley, and Jasmine Y. Young
(2021) Structure doi: 10.1016/j.str.2021.02.004
<https://doi.org/10.1016/j.str.2021.02.004>
undefined <https://doi.org/10.1016/j.str.2021.02.004>
<http://www.wwpdb.org/news/news?year=2021#top>
--
Regards,
Jasmine
===========================================================
Jasmine Young, Ph.D.
Biocuration Team Lead
RCSB Protein Data Bank
Research Professor
Institute for Quantitative Biomedicine
Rutgers, The State University of New Jersey
174 Frelinghuysen Rd
Piscataway, NJ 08854-8087
Email: jasm...@rcsb.rutgers.edu
Phone: (848)445-0103 ext 4920
Fax: (732)445-4320
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