Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

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Presentation transcript:

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop Paul D. Adams, Kathleen Aertgeerts, Cary Bauer, Jeffrey A. Bell, Helen M. Berman, Talapady N. Bhat, Jeff M. Blaney, Evan Bolton, Gerard Bricogne, David Brown, Stephen K. Burley, David A. Case, Kirk L. Clark, Tom Darden, Paul Emsley, Victoria A. Feher, Zukang Feng, Colin R. Groom, Seth F. Harris, Jorg Hendle, Thomas Holder, Andrzej Joachimiak, Gerard J. Kleywegt, Tobias Krojer, Joseph Marcotrigiano, Alan E. Mark, John L. Markley, Matthew Miller, Wladek Minor, Gaetano T. Montelione, Garib Murshudov, Atsushi Nakagawa, Haruki Nakamura, Anthony Nicholls, Marc Nicklaus, Robert T. Nolte, Anil K. Padyana, Catherine E. Peishoff, Susan Pieniazek, Randy J. Read, Chenghua Shao, Steven Sheriff, Oliver Smart, Stephen Soisson, John Spurlino, Terry Stouch, Radka Svobodova, Wolfram Tempel, Thomas C. Terwilliger, Dale Tronrud, Sameer Velankar, Suzanna C. Ward, Gregory L. Warren, John D. Westbrook, Pamela Williams, Huanwang Yang, Jasmine Young Structure Volume 24, Issue 4, Pages 502-508 (April 2016) DOI: 10.1016/j.str.2016.02.017 Copyright © 2016 Elsevier Ltd Terms and Conditions

Figure 1 Representative Views of Ligand Chemical Structure and Electron Density Example highlighting the value of presenting ligand electron-density model fit and geometrical analysis from CCDC Mogul from the Global Phasing Buster Report (PDB: 2H7P, later superseded by PDB: 4TZT [He et al., 2006]; CCD: 468). Structure 2016 24, 502-508DOI: (10.1016/j.str.2016.02.017) Copyright © 2016 Elsevier Ltd Terms and Conditions