Publication Beamlines Strategic Pillar
Nicklisch, Sascha C. T.; Rees, Steven D.; McGrath, Aaron P.; Gökirmak, Tufan; Bonito, Lindsay T. et al. (2016). Global marine pollutants inhibit P-glycoprotein: Environmental levels, inhibitory effects, and cocrystal structure. Science Advances 2(4) , e1600001-e1600001. 10.1126/sciadv.1600001. [PDB: 4xwk] CMCF-ID Environment
Wahba, Haytham M.; Lecoq, Lauriane; Stevenson, Michael; Mansour, Ahmed; Cappadocia, Laurent et al. (2016). Structural and Biochemical Characterization of a Copper-Binding Mutant of the Organomercurial Lyase MerB: Insight into the Key Role of the Active Site Aspartic Acid in Hg–Carbon Bond Cleavage and Metal Binding Specificity. Biochemistry 55(7) , 1070-1081. 10.1021/acs.biochem.5b01298. [PDB: 5c17] CMCF-ID Environment
Marchetti, Adrian; Parker, Micaela S.; Moccia, Lauren P.; Lin, Ellen O.; Arrieta, Angele L. et al. (2008). Ferritin is used for iron storage in bloom-forming marine pennate diatoms. Nature 457(7228) , 467-470. 10.1038/nature07539. CMCF-ID Environment
Pluvinage, Benjamin; Hehemann, Jan-Hendrik; Boraston, Alisdair B. (2013). Substrate Recognition and Hydrolysis by a Family 50 exo-β-Agarase, Aga50D, from the Marine Bacterium Saccharophagus degradans. Journal of Biological Chemistry 288(39) , 28078-28088. 10.1074/jbc.m113.491068. [PDB: 4bq4, 4bq5] CMCF-ID Environment
Prasad, Lata; Leduc, Yvonne; Hayakawa, Koto; Delbaere, Louis T. J. (2004). The structure of a universally employed enzyme: V8 protease fromStaphylococcus aureus. Acta Crystallographica Section D Biological Crystallography 60(2) , 256-259. 10.1107/s090744490302599x. [PDB: 2o8l] CMCF-ID Health
Yang, Zemin; Johnson, Bryan A.; Meliopoulos, Victoria A.; Ju, Xiaohui; Zhang, Peipei et al. (2023). Interaction between host G3BP and viral nucleocapsid protein regulates SARS-CoV-2 replication. npj Computational Materials . 10.1101/2023.06.29.546885. [PDB: 8th7] CMCF-ID Health
Smith, Christopher R.; Chen, Dan; Christensen, James G.; Coulombe, René; Féthière, James et al. (2023). Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. Journal of Medicinal Chemistry 67(1) , 774-781. 10.1021/acs.jmedchem.3c02140. [PDB: 8t5g, 8t5m, 8t5r] CMCF-BM, CMCF-ID Health
Michino, Mayako; Beautrait, Alexandre; Boyles, Nicholas A.; Nadupalli, Aparna; Dementiev, Alexey et al. (2023). Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors. ACS Bio and Med Chem Au 3(6) , 507-515. 10.1021/acsbiomedchemau.3c00046. [PDB: 8u0q] CMCF-ID Health
Bailey-Elkin, Ben A.; Knaap, Robert C. M.; De Silva, Anuradha; Boekhoud, Ilse M.; Mous, Sandra et al. (2023). Demonstrating the importance of porcine reproductive and respiratory syndrome virus papain-like protease 2 deubiquitinating activity in viral replication by structure-guided mutagenesis. PLoS Pathogens 19(12) , e1011872. 10.1371/journal.ppat.1011872. [PDB: 8ehn] CMCF-ID Health
Varkaris, Andreas; Pazolli, Ermira; Gunaydin, Hakan; Wang, Qi; Pierce, Levi et al. (2023). Discovery and clinical proof-of-concept of RLY-2608, a first-in-class mutant-selective allosteric PI3Ka inhibitor that decouples anti-tumor activity from hyperinsulinemia. Cancer Discovery . 10.1158/2159-8290.cd-23-0944. [PDB: 8ts7] CMCF-ID Health
Kattar, Solomon D.; Gulati, Anmol; Margrey, Kaila A.; Keylor, Mitchell H.; Ardolino, Michael et al. (2023). Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson’s Disease. Journal of Medicinal Chemistry . 10.1021/acs.jmedchem.3c01486. [PDB: 8six] CMCF-ID Health
Thai, Elaine; Murugan, Rajagopal; Binter, Špela; Burn Aschner, Clare; Prieto, Katherine et al. (2023). Molecular determinants of cross-reactivity and potency by VH3-33 antibodies against the Plasmodium falciparum circumsporozoite protein. Cell Reports 42(11) , 113330. 10.1016/j.celrep.2023.113330. [PDB: 8fb5] CMCF-ID Health
Chew, Kylie S.; Wells, Robert C.; Moshkforoush, Arash; Chan, Darren; Lechtenberg, Kendra J. et al. (2023). CD98hc is a target for brain delivery of biotherapeutics. Nature Communications 14(1) . 10.1038/s41467-023-40681-4. [PDB: 8g0m] CMCF-ID Health
Cole, Andrew G.; Kultgen, Steven G.; Mani, Nagraj; Quintero, Jorge G.; Yi Fan, Kristi et al. (2023). Design, synthesis, and structure-activity relationship of a bicyclic HBV capsid assembly modulator chemotype leading to the identification of clinical candidate AB-506. Bioorganic and Medicinal Chemistry Letters 94, 129456. 10.1016/j.bmcl.2023.129456. [PDB: 8gbu] CMCF-ID Health
Kalliokoski, Tuomo; Kettunen, Henna; Kumpulainen, Esa; Kettunen, Emilia; Thieulin-Pardo, Gabriel et al. (2023). Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorganic and Medicinal Chemistry Letters 94, 129450. 10.1016/j.bmcl.2023.129450. [PDB: 8p1t, 8p1v] CMCF-ID Health