Why is the Omicron main protease of SARS-CoV-2 less stable than its wild-type counterpart? A crystallographic, biophysical, and theoretical study

Authors: Ibrahim, Mohamed, Sun, Xinyuanyuan, Martins de Oliveira, Vinicius, Liu, Ruibin, Clayton, Joseph, El Kilani, Haifa, Shen, Jana, Hilgenfeld, Rolf

Source: In hLife August 2024 2(8):419-433

Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease

Authors: Clayton, Joseph, de Oliveira, Vinicius Martins, Ibrahim, Mohamed Fouad, Sun, Xinyuanyuan, Mahinthichaichan, Paween, Shen, Mingzhe, Hilgenfeld, Rolf, Shen, Jana

Source: Journal of chemical information and modeling. 63(11):3521-3533

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632990982&indx=1&recIds=ETOCRN632990982

Characterization of an Allosteric Pocket in Zika Virus NS2B-NS3 Protease

Authors: Santos, Naiá Porã, Santos, Lucianna Helene, de Magalhães, Mariana Torquato Quezado, Lei, Jian, Hilgenfeld, Rolf, Ferreira, Rafaela Salgado, Bleicher, Lucas

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 62(4):945-957

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632701542&indx=1&recIds=ETOCRN632701542

Structure-Based Optimization of Pyridone α‑Ketoamides as Inhibitors of the SARS-CoV‑2 Main Protease.

Authors: Akula, Ravi Kumar, El Kilani, Haifa, Metzen, Alina, Röske, Judith, Zhang, Kaixuan, Göhl, Matthias, Arisetti, Nanaji, Marsh, Graham P., Maple, Hannah J., Cooper, Mark S., Karadogan, Burhan, Jochmans, Dirk, Neyts, Johan, Rox, Katharina, Hilgenfeld, Rolf, Brönstrup, Mark

Source: Journal of Medicinal Chemistry; 2/13/2025, Vol. 68 Issue 3, p2920-2941, 22p

Practical courses on advanced methods in macromolecular crystallization: 20 years of history and future perspectives.

Authors: Havlickova, Petra¹, Gavira, Jose A.², Mesters, Jeroen R.³, Koutska, Anna¹, Kascakova, Barbora¹, Prudnikova, Tatyana¹, Hilgenfeld, Rolf⁴, Garcia-Ruiz, Juan Manuel^2,5, Rezacova, Pavlina⁶, pavlina.rezacova@uochb.cas.cz, Kuta Smatanova, Ivana¹, kuta@prf.jcu.cz

Source: Journal of Applied Crystallography; Oct2024, Vol. 57 Issue 5, p1609-1617, 9p

Profiling of flaviviral NS2B-NS3 protease specificity provides a structural basis for the development of selective chemical tools that differentiate Dengue from Zika and West Nile viruses

Authors: Rut, Wioletta, Groborz, Katarzyna, Zhang, Linlin, Modrzycka, Sylwia, Poreba, Marcin, Hilgenfeld, Rolf, Drag, Marcin

Source: In Antiviral Research March 2020 175

Profiling of coronaviral M^pro and enteroviral 3C^pro specificity provides a framework for the development of broad‐spectrum antiviral compounds.

Authors: Rut, Wioletta, Groborz, Katarzyna, Sun, Xinyuanyuan, Hilgenfeld, Rolf, Drag, Marcin

Source: Protein Science: A Publication of the Protein Society; Sep2024, Vol. 33 Issue 9, p1-9, 9p

Third Tofo Advanced Study Week on Emerging and Re-emerging Viruses, 2018

Authors: Badolo, Athanase, Burt, Felicity, Daniel, Susan, Fearns, Rachel, Gudo, Eduardo Samo, Kielian, Margaret, Lescar, Julien, Shi, Yi, von Brunn, Albrecht, Weiss, Susan R., Hilgenfeld, Rolf

Source: In Antiviral Research February 2019 162:142-150

Nsp3 of coronaviruses: Structures and functions of a large multi-domain protein

Authors: Lei, Jian, Kusov, Yuri, Hilgenfeld, Rolf

Source: In Antiviral Research January 2018 149:58-74

The Crystal Structures of Severe Acute Respiratory Syndrome Virus Main Protease and Its Complex with an Inhibitor

Authors: Yang, Haitao, Yang, Maojun, Ding, Yi, Liu, Yiwei, Lou, Zhiyong, Zhou, Zhe, Sun, Lei, Mo, Lijuan, Ye, Sheng, Pang, Hai, Gao, George F., Anand, Kanchan, Bartlam, Mark, Hilgenfeld, Rolf, Rao, Zihe

Source: Proceedings of the National Academy of Sciences of the United States of America, 2003 Nov 01. 100(23), 13190-13195.

Access URL: https://www.jstor.org/stable/3148115

Coronavirus Main Proteinase ( $3CL^{pro}$ ) Structure: Basis for Design of Anti-SARS Drugs

Authors: Anand, Kanchan, Ziebuhr, John, Wadhwani, Parvesh, Mesters, Jeroen R., Hilgenfeld, Rolf

Source: Science, 2003 Jun . 300(5626), 1763-1767.

Access URL: https://www.jstor.org/stable/3834597

STD-NMR experiments identify a structural motif with novel second-site activity against West Nile virus NS2B-NS3 protease

Authors: Schöne, Tobias, Grimm, Lena Lisbeth, Sakai, Naoki, Zhang, Linlin, Hilgenfeld, Rolf, Peters, Thomas

Source: In Antiviral Research October 2017 146:174-183

Extended substrate specificity and first potent irreversible inhibitor/activity-based probe design for Zika virus NS2B-NS3 protease

Authors: Rut, Wioletta, Zhang, Linlin, Kasperkiewicz, Paulina, Poreba, Marcin, Hilgenfeld, Rolf, Drąg, Marcin

Source: In Antiviral Research March 2017 139:88-94

Viral Entry and NS1 as Potential Antiviral Drug Targets

Authors: de Silva, Aravinda M., Rey, Félix A., Young, Paul R., Hilgenfeld, Rolf, Vasudevan, Subhash G.

Source: Advances in experimental medicine and biology. 1062:107-114

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN616259840&indx=1&recIds=ETOCRN616259840

The Structure of the Zika Virus Protease, NS2B/NS3^p^r^o

Authors: Hilgenfeld, Rolf, Lei, Jian, Zhang, Linlin

Source: Advances in experimental medicine and biology. 1062:131-146

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN616259865&indx=1&recIds=ETOCRN616259865

p53 down-regulates SARS coronavirus replication and is targeted by the SARS-unique domain and PL pro via E3 ubiquitin ligase RCHY1

Authors: Ma-Lauer, Yue, Carbajo-Lozoya, Javier, Hein, Marco Y., Müller, Marcel A., Deng, Wen, Lei, Jian, Meyer, Benjamin, Kusov, Yuri, von Brunn, Brigitte, Bairad, Dev Raj, Hünten, Sabine, Drosten, Christian, Hermeking, Heiko, Leonhardt, Heinrich, Mann, Matthias, Hilgenfeld, Rolf, von Brunn, Albrecht

Source: Proceedings of the National Academy of Sciences of the United States of America, 2016 Aug . 113(35), E5192-E5201.

Access URL: https://www.jstor.org/stable/26471745

Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor

Authors: Lei, Jian, Hansen, Guido, Nitsche, Christoph, Klein, Christian D., Zhang, Linlin, Hilgenfeld, Rolf

Source: Science, 2016 Jul . 353(6298), 503-505.

Access URL: http://www.jstor.org/stable/24749980

Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.

Authors: Funk, Lisa-Marie, Poschmann, Gereon, Rabe von Pappenheim, Fabian, Chari, Ashwin, Stegmann, Kim M., Dickmanns, Antje, Wensien, Marie, Eulig, Nora, Paknia, Elham, Heyne, Gabi, Penka, Elke, Pearson, Arwen R., Berndt, Carsten, Fritz, Tobias, Bazzi, Sophia, Uranga, Jon, Mata, Ricardo A., Dobbelstein, Matthias, Hilgenfeld, Rolf, Curth, Ute

Source: Nature Communications; 1/9/2024, Vol. 15 Issue 1, p1-18, 18p

Subject Terms: DRUG design, SARS-CoV-2, OXIDATION-reduction reaction, COVID-19 pandemic, DRUG target, PROTEOLYTIC enzymes

Structures of DegQ from Legionella pneumophila Define Distinct ON and OFF States

Authors: Schubert, Alexander, Wrase, Robert, Hilgenfeld, Rolf, Hansen, Guido

Source: In Journal of Molecular Biology 28 August 2015 427(17):2840-2851

Crystal Structure of the Peroxo-diiron(III) Intermediate of Deoxyhypusine Hydroxylase, an Oxygenase Involved in Hypusination

Authors: Han, Zhenggang, Sakai, Naoki, Böttger, Lars H., Klinke, Sebastián, Hauber, Joachim, Trautwein, Alfred X., Hilgenfeld, Rolf

Source: In Structure 5 May 2015 23(5):882-892