Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing.

Autor: Durdagi S; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey. Electronic address: serdar.durdagi@bahcesehir.edu.tr., Dağ Ç; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Dogan B; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey., Yigin M; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Avsar T; Department of Medical Biology, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey., Buyukdag C; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Erol I; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey; Department of Chemistry, Gebze Technical University, Kocaeli 41400, Turkey., Ertem FB; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Calis S; Department of Medical Biology, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey; Department of Molecular Biology - Genetics and Biotechnology, Istanbul Technical University, Istanbul 34469, Turkey., Yildirim G; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Orhan MD; Department of Medical Biology, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey., Guven O; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Aksoydan B; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey; Neuroscience Program, Graduate School of Health Sciences, Bahcesehir University, Istanbul 34734, Turkey., Destan E; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Sahin K; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey., Besler SO; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Oktay L; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey., Shafiei A; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Tolu I; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey., Ayan E; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Yuksel B; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Peksen AB; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Gocenler O; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Yucel AD; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Can O; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Ozabrahamyan S; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Olkan A; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey; School of Medicine, Bahcesehir University, Istanbul 34734, Turkey., Erdemoglu E; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul 34734, Turkey; Faculty of Medicine, Mersin University, Mersin 33070, Turkey., Aksit F; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Tanisali G; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey., Yefanov OM; Deutsches Elektronen-Synchrotron, Notkestrasse 85, Hamburg 22607, Germany., Barty A; Deutsches Elektronen-Synchrotron, Notkestrasse 85, Hamburg 22607, Germany., Tolstikova A; Deutsches Elektronen-Synchrotron, Notkestrasse 85, Hamburg 22607, Germany., Ketawala GK; Department of Physics, Arizona State University, Tempe, AZ 85287-1504, USA; Biodesign Center for Applied Structural Discovery, Arizona State University, Tempe, AZ 85287-5001, USA., Botha S; Department of Physics, Arizona State University, Tempe, AZ 85287-1504, USA; Biodesign Center for Applied Structural Discovery, Arizona State University, Tempe, AZ 85287-5001, USA., Dao EH; Stanford PULSE Institute, SLAC National Laboratory, Menlo Park, CA 94025, USA., Hayes B; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Liang M; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Seaberg MH; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Hunter MS; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Batyuk A; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Mariani V; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Su Z; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA; Department of Applied Physics, Stanford University, Stanford, CA, USA., Poitevin F; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Yoon CH; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Kupitz C; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Sierra RG; Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA., Snell EH; Hauptman-Woodward Medical Research Institute, University at Buffalo, 700 Ellicott St, Buffalo, NY, USA; Materials Design and Innovation, SUNY at Buffalo, 700 Ellicott St., Buffalo, NY, USA., DeMirci H; Department of Molecular Biology and Genetics, Koc University, Istanbul 34450, Turkey; Stanford PULSE Institute, SLAC National Laboratory, Menlo Park, CA 94025, USA; Koc University Isbank Center for Infectious Diseases (KUISCID), 34450, Istanbul, Turkey. Electronic address: hdemirci@ku.edu.tr.

Publikováno v: Structure (London, England : 1993) [Structure] 2021 Dec 02; Vol. 29 (12), pp. 1382-1396.e6. Date of Electronic Publication: 2021 Aug 16.