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Tytuł:
New Insights into Bitopic Orthosteric/Allosteric Ligands of Cannabinoid Receptor Type 2.
Autorzy:
Ferrisi R; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Polini B; Department of Pathology, University of Pisa, 56126 Pisa, Italy.
Ricardi C; Department of Pathology, University of Pisa, 56126 Pisa, Italy.
Gado F; Department of Pharmaceutical Sciences, University of Milan, 20133 Milano, Italy.
Mohamed KA; College of Pharmacy and Nutrition, University of Saskatchewan, Saskatoon, SK S7N 5E5, Canada.
Baron G; Department of Pharmaceutical Sciences, University of Milan, 20133 Milano, Italy.
Faiella S; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Poli G; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Rapposelli S; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Saccomanni G; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Aldini G; Department of Pathology, University of Pisa, 56126 Pisa, Italy.
Chiellini G; Department of Pathology, University of Pisa, 56126 Pisa, Italy.
Laprairie RB; College of Pharmacy and Nutrition, University of Saskatchewan, Saskatoon, SK S7N 5E5, Canada.; Department of Pharmacology, College of Medicine, Dalhousie University, Halifax, NS B3H 4R2, Canada.
Manera C; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Ortore G; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Jan 21; Vol. 24 (3). Date of Electronic Publication: 2023 Jan 21.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Humans ; Ligands ; Receptors, Cannabinoid ; Allosteric Regulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
In Silico Prediction and Validation of CB2 Allosteric Binding Sites to Aid the Design of Allosteric Modulators.
Autorzy:
Yuan J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Jiang C; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Wang J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Chen CJ; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Hao Y; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Zhao G; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Feng Z; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Xie XQ; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Jan 11; Vol. 27 (2). Date of Electronic Publication: 2022 Jan 11.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Binding Sites*
Drug Design*
Models, Molecular*
Cannabinoid Receptor Modulators/*chemistry
Receptor, Cannabinoid, CB2/*chemistry
Allosteric Regulation ; Cannabinoid Receptor Modulators/pharmacology ; Humans ; Ligands ; Molecular Conformation ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Protein Binding ; Quantitative Structure-Activity Relationship ; Receptor, Cannabinoid, CB2/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Revisiting the Proposition of Binding Pockets and Bioactive Poses for GSK-3β Allosteric Modulators Addressed to Neurodegenerative Diseases.
Autorzy:
Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.
Borges RS; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil.
Santos KLB; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil.
Federico LB; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
Francischini IAG; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
Gomes SQ; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.
Barcelos MP; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
Silva RC; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.
Santos CBR; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil.; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
Silva CHTP; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2021 Jul 31; Vol. 22 (15). Date of Electronic Publication: 2021 Jul 31.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Molecular Docking Simulation*
Glycogen Synthase Kinase 3 beta/*chemistry
Neuroprotective Agents/*pharmacology
Allosteric Regulation ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Glycogen Synthase Kinase 3 beta/antagonists & inhibitors ; Glycogen Synthase Kinase 3 beta/metabolism ; Humans ; Neuroprotective Agents/chemistry ; Protein Binding
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Autorzy:
Günther S; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany. .
Reinke PYA; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Fernández-García Y; Bernhard Nocht Institute for Tropical Medicine, Bernhard-Nocht-Str. 74, 20359 Hamburg, Germany.
Lieske J; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Lane TJ; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Ginn HM; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.
Koua FHM; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Ehrt C; Universität Hamburg, Center for Bioinformatics, Bundesstr. 43, 20146 Hamburg, Germany.
Ewert W; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Oberthuer D; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Yefanov O; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Meier S; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Lorenzen K; European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany.
Krichel B; Heinrich Pette Institute, Leibniz Institute for Experimental Virology, Martinistr. 52, 20251 Hamburg, Germany.
Kopicki JD; Heinrich Pette Institute, Leibniz Institute for Experimental Virology, Martinistr. 52, 20251 Hamburg, Germany.
Gelisio L; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Brehm W; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Dunkel I; Max Planck Institute for Molecular Genetics, Ihnestr. 63-73, 14195 Berlin, Germany.
Seychell B; Universität Hamburg, Department of Chemistry, Institute of Physical Chemistry, Grindelallee 117, 20146 Hamburg, Germany.
Gieseler H; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Norton-Baker B; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.; Department of Chemistry, UC Irvine, Irvine, CA 92697-2025, USA.
Escudero-Pérez B; Bernhard Nocht Institute for Tropical Medicine, Bernhard-Nocht-Str. 74, 20359 Hamburg, Germany.
Domaracky M; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Saouane S; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.
Tolstikova A; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
White TA; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Hänle A; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Groessler M; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Fleckenstein H; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Trost F; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Galchenkova M; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Gevorkov Y; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.; Vision Systems, Hamburg University of Technology, 21071 Hamburg, Germany.
Li C; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Awel S; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Peck A; Division of Biology and Biological Engineering, California Institute of Technology, Pasadena, CA 91125, USA.
Barthelmess M; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Schlünzen F; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Lourdu Xavier P; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.
Werner N; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Andaleeb H; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Ullah N; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Falke S; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Srinivasan V; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
França BA; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Schwinzer M; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Brognaro H; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Rogers C; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Melo D; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Zaitseva-Doyle JJ; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Knoska J; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Peña-Murillo GE; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Mashhour AR; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Hennicke V; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Fischer P; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Hakanpää J; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.
Meyer J; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.
Gribbon P; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Ellinger B; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Kuzikov M; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Wolf M; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Beccari AR; Dompé Farmaceutici SpA, 67100 L'Aquila, Italy.
Bourenkov G; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
von Stetten D; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Pompidor G; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Bento I; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Panneerselvam S; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Karpics I; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Schneider TR; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Garcia-Alai MM; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Niebling S; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Günther C; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Schmidt C; European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany.
Schubert R; European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany.
Han H; European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany.
Boger J; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany.
Monteiro DCF; Hauptmann Woodward Medical Research Institute, 700 Ellicott Street, Buffalo, NY 14203, USA.
Zhang L; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany.; German Center for Infection Research, Hamburg-Lübeck-Borstel-Riems Site, University of Lübeck, 23562 Lübeck, Germany.
Sun X; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany.; German Center for Infection Research, Hamburg-Lübeck-Borstel-Riems Site, University of Lübeck, 23562 Lübeck, Germany.
Pletzer-Zelgert J; Universität Hamburg, Center for Bioinformatics, Bundesstr. 43, 20146 Hamburg, Germany.
Wollenhaupt J; Helmholtz Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany.
Feiler CG; Helmholtz Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany.
Weiss MS; Helmholtz Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany.
Schulz EC; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.
Mehrabi P; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.
Karničar K; Department of Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.; Centre of Excellence for Integrated Approaches in Chemistry and Biology of Proteins, Jamova 39, 1000 Ljubljana, Slovenia.
Usenik A; Department of Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.; Centre of Excellence for Integrated Approaches in Chemistry and Biology of Proteins, Jamova 39, 1000 Ljubljana, Slovenia.
Loboda J; Department of Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
Tidow H; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology, Martin-Luther-King-Platz 6, 20146 Hamburg, Germany.
Chari A; Research Group for Structural Biochemistry and Mechanisms, Department of Structural Dynamics, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany.
Hilgenfeld R; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany.; German Center for Infection Research, Hamburg-Lübeck-Borstel-Riems Site, University of Lübeck, 23562 Lübeck, Germany.
Uetrecht C; Heinrich Pette Institute, Leibniz Institute for Experimental Virology, Martinistr. 52, 20251 Hamburg, Germany.
Cox R; Institute for Organic Chemistry and BMWZ, Leibniz University of Hannover, Schneiderberg 38, 30167 Hannover, Germany.
Zaliani A; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Beck T; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Department of Chemistry, Institute of Physical Chemistry, Grindelallee 117, 20146 Hamburg, Germany.
Rarey M; Universität Hamburg, Center for Bioinformatics, Bundesstr. 43, 20146 Hamburg, Germany.
Günther S; Bernhard Nocht Institute for Tropical Medicine, Bernhard-Nocht-Str. 74, 20359 Hamburg, Germany.
Turk D; Department of Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.; Centre of Excellence for Integrated Approaches in Chemistry and Biology of Proteins, Jamova 39, 1000 Ljubljana, Slovenia.
Hinrichs W; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.; Universität Greifswald, Institute of Biochemistry, Felix-Hausdorff-Str. 4, 17489 Greifswald, Germany.
Chapman HN; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Department of Physics, Luruper Chaussee 149, 22761 Hamburg, Germany.
Pearson AR; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Betzel C; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Meents A; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany. .
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Źródło:
Science (New York, N.Y.) [Science] 2021 May 07; Vol. 372 (6542), pp. 642-646. Date of Electronic Publication: 2021 Apr 02.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Allosteric Site*
Catalytic Domain*
Drug Development*
Antiviral Agents/*chemistry
Coronavirus 3C Proteases/*antagonists & inhibitors
Coronavirus 3C Proteases/*chemistry
Protease Inhibitors/*chemistry
SARS-CoV-2/*enzymology
Animals ; Antiviral Agents/pharmacology ; Chlorocebus aethiops ; Crystallography, X-Ray ; Drug Evaluation, Preclinical ; Protease Inhibitors/pharmacology ; SARS-CoV-2/drug effects ; Vero Cells ; Virus Replication/drug effects
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Structural dynamics and allostery of Rab proteins: strategies for drug discovery and design.
Autorzy:
Kumar AP; Department of Chemistry, College of Arts and Sciences, Khalifa University, Abu Dhabi, United Arab Emirates.; Research Unit in Bioinformatics, Department of Biochemistry and Microbiology, Rhodes University, South Africa.
Verma CS; Bioinformatics Institute, Agency for Science, Technology and Research, Singapore.; Department of Biological Sciences, National University of Singapore, Singapore.; School of Biological Sciences, Nanyang Technological University, Singapore.
Lukman S; Department of Chemistry, College of Arts and Sciences, Khalifa University, Abu Dhabi, United Arab Emirates.
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Źródło:
Briefings in bioinformatics [Brief Bioinform] 2021 Jan 18; Vol. 22 (1), pp. 270-287.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Allosteric Site*
Computational Biology/*methods
Drug Discovery/*methods
rab GTP-Binding Proteins/*chemistry
Animals ; Drug Design ; Humans ; rab GTP-Binding Proteins/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Dynamical Correlations Reveal Allosteric Sites in G Protein-Coupled Receptors.
Autorzy:
Renault P; Laboratory of Molecular Neuropharmacology and Bioinformatics, Unitat de Bioestadística and Institut de Neurociències, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.; Unitat de Neurociència Traslacional, Parc Taulí Hospital Universitari, Institut d'Investigació i Innovació Parc Taulí (I3PT), Institut de Neurociències, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.; Instituto de Salud Carlos III, Centro de Investigación Biomédica en Red de Salud Mental, CIBERSAM, 08193 Bellaterra, Spain.
Giraldo J; Laboratory of Molecular Neuropharmacology and Bioinformatics, Unitat de Bioestadística and Institut de Neurociències, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.; Unitat de Neurociència Traslacional, Parc Taulí Hospital Universitari, Institut d'Investigació i Innovació Parc Taulí (I3PT), Institut de Neurociències, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.; Instituto de Salud Carlos III, Centro de Investigación Biomédica en Red de Salud Mental, CIBERSAM, 08193 Bellaterra, Spain.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2020 Dec 27; Vol. 22 (1). Date of Electronic Publication: 2020 Dec 27.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*/genetics
Molecular Dynamics Simulation*
Receptors, G-Protein-Coupled/*chemistry
Allosteric Regulation/genetics ; Binding Sites ; Hydrophobic and Hydrophilic Interactions ; Protein Conformation ; Receptor, Muscarinic M2/chemistry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Protease-activated receptor-2 ligands reveal orthosteric and allosteric mechanisms of receptor inhibition.
Autorzy:
Kennedy AJ; Mechanistic Biology & Profiling, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.; MSD at the Francis Crick Institute, London, UK.
Sundström L; Mechanistic Biology & Profiling, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Geschwindner S; Structure & Biophysics, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Poon EKY; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Jiang Y; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Chen R; Pharmaron Beijing Co., Ltd., 6 Taihe Road BDA, 100176, Beijing, People's Republic of China.
Cooke R; Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge, CB21 6DG, UK.
Johnstone S; Department of Chemistry, IntelliSyn Pharma, 7171 Frederick-Banting, Montreal, QC, H4S 1Z9, Canada.
Madin A; Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Cambridge, UK.
Lim J; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Liu Q; Pharmaron Beijing Co., Ltd., 6 Taihe Road BDA, 100176, Beijing, People's Republic of China.
Lohman RJ; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Nordqvist A; Medicinal Chemistry, Cardiovascular, Renal & Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden.
Fridén-Saxin M; Alliance & Project Management, Clinical Pharmacology and Safety Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Yang W; Pharmaron Beijing Co., Ltd., 6 Taihe Road BDA, 100176, Beijing, People's Republic of China.
Brown DG; Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Boston, MA, USA.
Fairlie DP; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Dekker N; Discovery Biology, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. .
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Źródło:
Communications biology [Commun Biol] 2020 Dec 17; Vol. 3 (1), pp. 782. Date of Electronic Publication: 2020 Dec 17.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Allosteric Regulation*
Allosteric Site*
Ligands*
Receptor, PAR-2/*chemistry
Anti-Inflammatory Agents/chemistry ; Anti-Inflammatory Agents/pharmacology ; Binding Sites ; Dose-Response Relationship, Drug ; Models, Molecular ; Molecular Conformation ; Molecular Structure ; Receptor, PAR-2/antagonists & inhibitors ; Receptor, PAR-2/metabolism ; Signal Transduction
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Novel Positive Allosteric Modulators of µ Opioid Receptor-Insight from In Silico and In Vivo Studies.
Autorzy:
Bartuzi D; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Laboratory, Faculty of Pharmacy, 4A Chodźki St, PL-20093 Lublin, Poland.
Kędzierska E; Department of Pharmacology and Pharmacodynamics, Faculty of Pharmacy, 4A Chodźki St, PL-20093 Lublin, Poland.
Kaczor AA; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Laboratory, Faculty of Pharmacy, 4A Chodźki St, PL-20093 Lublin, Poland.; School of Pharmacy, University of Eastern Finland, Yliopistonranta 1, P.O. Box 1627, FI-70211 Kuopio, Finland.
Schmidhammer H; Department of Pharmaceutical Chemistry, Institute of Pharmacy and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, AT-6020 Innsbruck, Austria.
Matosiuk D; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Laboratory, Faculty of Pharmacy, 4A Chodźki St, PL-20093 Lublin, Poland.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2020 Nov 11; Vol. 21 (22). Date of Electronic Publication: 2020 Nov 11.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Regulation/*physiology
Allosteric Site/*physiology
Receptors, Opioid, mu/*metabolism
Allosteric Regulation/drug effects ; Allosteric Site/drug effects ; Analgesics/pharmacology ; Analgesics, Opioid/pharmacology ; Animals ; Computer Simulation ; Male ; Mice ; Molecular Dynamics Simulation ; Morphine/pharmacology ; Pain/drug therapy ; Pain/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Revisiting allostery in CREB-binding protein (CBP) using residue-based interaction energy.
Autorzy:
Yazar M; Department of Bioengineering, Marmara University, Göztepe, Istanbul, Turkey.; Department of Genetics and Bioengineering, Istanbul Okan University, Tuzla, Istanbul, Turkey.
Ozbek P; Department of Bioengineering, Marmara University, Göztepe, Istanbul, Turkey. .
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Źródło:
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Sep; Vol. 34 (9), pp. 965-974. Date of Electronic Publication: 2020 May 19.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Molecular Dynamics Simulation*
Protein Conformation*
CREB-Binding Protein/*chemistry
CREB-Binding Protein/*metabolism
Humans ; Protein Binding ; Protein Domains
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Repositioning Dequalinium as Potent Muscarinic Allosteric Ligand by Combining Virtual Screening Campaigns and Experimental Binding Assays.
Autorzy:
Mazzolari A; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
Gervasoni S; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
Pedretti A; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
Fumagalli L; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
Matucci R; Dipartimento di Neuroscienze, Psicologia, Area del Farmaco e Salute del Bambino (NEUROFARBA), Sezione di Farmacologia e Tossicologia, Università degli Studi di Firenze, Viale Pieraccini 6, 50139 Firenze, Italy.
Vistoli G; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2020 Aug 19; Vol. 21 (17). Date of Electronic Publication: 2020 Aug 19.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Drug Repositioning*
Anti-Infective Agents, Local/*pharmacology
Cholinergic Agents/*pharmacology
Dequalinium/*pharmacology
Receptors, Muscarinic/*chemistry
Allosteric Regulation ; Animals ; Anti-Infective Agents, Local/chemistry ; CHO Cells ; Cholinergic Agents/chemistry ; Cricetinae ; Cricetulus ; Dequalinium/chemistry ; Humans ; Ligands ; Molecular Docking Simulation ; Protein Binding ; Receptors, Muscarinic/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Sodium ions allosterically modulate the M2 muscarinic receptor.
Autorzy:
Friedman S; Department of Natural and Life Sciences, The Open University of Israel, Ra'anana, Israel.
Tauber M; Department of Natural and Life Sciences, The Open University of Israel, Ra'anana, Israel.
Ben-Chaim Y; Department of Natural and Life Sciences, The Open University of Israel, Ra'anana, Israel. .
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Źródło:
Scientific reports [Sci Rep] 2020 Jul 07; Vol. 10 (1), pp. 11177. Date of Electronic Publication: 2020 Jul 07.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Allosteric Site*
Receptor, Muscarinic M2/*metabolism
Sodium/*metabolism
Acetylcholine/metabolism ; Allosteric Regulation ; Animals ; Receptor, Muscarinic M2/chemistry ; Xenopus
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Identification of Selective Novel Hits against Plasmodium falciparum Prolyl tRNA Synthetase Active Site and a Predicted Allosteric Site Using in silico Approaches.
Autorzy:
Nyamai DW; Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Grahamstown 6140, South Africa.
Tastan Bishop Ö; Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Grahamstown 6140, South Africa.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2020 May 27; Vol. 21 (11). Date of Electronic Publication: 2020 May 27.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Amino Acyl-tRNA Synthetases/*antagonists & inhibitors
Biological Products/*pharmacology
Enzyme Inhibitors/*pharmacology
Plasmodium falciparum/*enzymology
Protozoan Proteins/*antagonists & inhibitors
Adenosine Triphosphate/chemistry ; Adenosine Triphosphate/metabolism ; Amino Acyl-tRNA Synthetases/chemistry ; Amino Acyl-tRNA Synthetases/metabolism ; Biological Products/chemistry ; Catalytic Domain ; Enzyme Inhibitors/chemistry ; Humans ; Molecular Docking Simulation ; Protein Binding ; Protozoan Proteins/chemistry ; Protozoan Proteins/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity.
Autorzy:
Fischer A; Computational Pharmacy, Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, CH-4056 Basel, Switzerland.
Smieško M; Computational Pharmacy, Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, CH-4056 Basel, Switzerland.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2020 Jan 14; Vol. 21 (2). Date of Electronic Publication: 2020 Jan 14.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Binding Sites*
Ligands*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Receptors, Cytoplasmic and Nuclear/*chemistry
Allosteric Regulation/drug effects ; Molecular Conformation ; Protein Binding ; Quantitative Structure-Activity Relationship ; Receptors, Cytoplasmic and Nuclear/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Identification and Biological Evaluation of CK2 Allosteric Fragments through Structure-Based Virtual Screening.
Autorzy:
Li C; Beijing Key Laboratory of Environmental & Viral Oncology, College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China.
Zhang X; Beijing Key Laboratory of Environmental & Viral Oncology, College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China.
Zhang N; Beijing Key Laboratory of Environmental & Viral Oncology, College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China.
Zhou Y; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing 100050, China.
Sun G; Beijing Key Laboratory of Environmental & Viral Oncology, College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China.
Zhao L; Beijing Key Laboratory of Environmental & Viral Oncology, College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China.
Zhong R; Beijing Key Laboratory of Environmental & Viral Oncology, College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2020 Jan 06; Vol. 25 (1). Date of Electronic Publication: 2020 Jan 06.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Casein Kinase II/*chemistry
Protein Kinase Inhibitors/*chemistry
Allosteric Regulation ; Binding Sites ; Casein Kinase II/antagonists & inhibitors ; Cell Line, Tumor ; Dose-Response Relationship, Drug ; Humans ; Molecular Conformation ; Protein Binding ; Protein Kinase Inhibitors/pharmacology ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Identification of two dihydrodipicolinate synthase isoforms from Pseudomonas aeruginosa that differ in allosteric regulation.
Autorzy:
Impey RE; Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Australia.
Panjikar S; Australian Synchrotron, ANSTO, Clayton, Australia.; Department of Molecular Biology and Biochemistry, Monash University, Melbourne, Australia.
Hall CJ; Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Australia.
Bock LJ; National Infection Service, Public Health England, Porton Down, Salisbury, UK.
Sutton JM; National Infection Service, Public Health England, Porton Down, Salisbury, UK.
Perugini MA; Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Australia.
Soares da Costa TP; Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Australia.
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Źródło:
The FEBS journal [FEBS J] 2020 Jan; Vol. 287 (2), pp. 386-400. Date of Electronic Publication: 2019 Aug 05.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Allosteric Site*
Bacterial Proteins/*metabolism
Hydro-Lyases/*metabolism
Pseudomonas aeruginosa/*enzymology
Allosteric Regulation ; Bacterial Proteins/chemistry ; Bacterial Proteins/genetics ; Hydro-Lyases/chemistry ; Hydro-Lyases/genetics ; Isoenzymes/chemistry ; Isoenzymes/genetics ; Isoenzymes/metabolism ; Lysine/metabolism ; Pseudomonas aeruginosa/genetics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Conformational regulation of AP1 and AP2 clathrin adaptor complexes.
Autorzy:
Beacham GM; Department of Molecular Medicine, Cornell University, Ithaca, New York.
Partlow EA; Department of Molecular Medicine, Cornell University, Ithaca, New York.
Hollopeter G; Department of Molecular Medicine, Cornell University, Ithaca, New York.
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Źródło:
Traffic (Copenhagen, Denmark) [Traffic] 2019 Oct; Vol. 20 (10), pp. 741-751. Date of Electronic Publication: 2019 Aug 06.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.; Review
MeSH Terms:
Allosteric Site*
Adaptor Protein Complex 1/*metabolism
Adaptor Protein Complex 2/*metabolism
Adaptor Protein Complex 1/chemistry ; Adaptor Protein Complex 2/chemistry ; Allosteric Regulation ; Animals ; Clathrin/chemistry ; Clathrin/metabolism ; Humans
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Cannabidiol binding and negative allosteric modulation at the cannabinoid type 1 receptor in the presence of delta-9-tetrahydrocannabinol: An In Silico study.
Autorzy:
Chung H; Pharmacy Department, Faculty of Chemistry, Pontificia Universidad Católica de Chile, Santiago, Chile.
Fierro A; Organic Chemistry Department, Faculty of Chemistry, Pontificia Universidad Católica de Chile, Santiago, Chile.
Pessoa-Mahana CD; Pharmacy Department, Faculty of Chemistry, Pontificia Universidad Católica de Chile, Santiago, Chile.
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Źródło:
PloS one [PLoS One] 2019 Jul 23; Vol. 14 (7), pp. e0220025. Date of Electronic Publication: 2019 Jul 23 (Print Publication: 2019).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Allosteric Site*
Molecular Docking Simulation*
Cannabidiol/*metabolism
Cannabinoid Receptor Agonists/*metabolism
Dronabinol/*metabolism
Receptor, Cannabinoid, CB1/*chemistry
Allosteric Regulation ; Cannabidiol/chemistry ; Cannabinoid Receptor Agonists/chemistry ; Dronabinol/chemistry ; Humans ; Protein Binding ; Receptor, Cannabinoid, CB1/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
New views on an old enzyme: allosteric regulation and evolution of archaeal pyruvate kinases.
Autorzy:
Johnsen U; Institut für Allgemeine Mikrobiologie, Christian-Albrechts-Universität Kiel, Germany.
Reinhardt A; Institut für Allgemeine Mikrobiologie, Christian-Albrechts-Universität Kiel, Germany.
Landan G; Institut für Allgemeine Mikrobiologie, Christian-Albrechts-Universität Kiel, Germany.
Tria FDK; Institut für Allgemeine Mikrobiologie, Christian-Albrechts-Universität Kiel, Germany.
Turner JM; Department of Biochemistry and Molecular Biology, Medical University of South Carolina, Charleston, SC, USA.
Davies C; Department of Biochemistry and Molecular Biology, Medical University of South Carolina, Charleston, SC, USA.
Schönheit P; Institut für Allgemeine Mikrobiologie, Christian-Albrechts-Universität Kiel, Germany.
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Źródło:
The FEBS journal [FEBS J] 2019 Jul; Vol. 286 (13), pp. 2471-2489. Date of Electronic Publication: 2019 Apr 26.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Evolution, Molecular*
Archaeal Proteins/*metabolism
Pyruvate Kinase/*metabolism
Allosteric Regulation ; Archaeal Proteins/chemistry ; Archaeal Proteins/genetics ; Phylogeny ; Pyruvate Kinase/chemistry ; Pyruvate Kinase/genetics ; Thermoproteus/classification ; Thermoproteus/enzymology ; Thermoproteus/genetics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Allosteric binding sites in Rab11 for potential drug candidates.
Autorzy:
Kumar AP; Department of Chemistry, College of Arts and Sciences, Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates.
Lukman S; Department of Chemistry, College of Arts and Sciences, Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates.
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Źródło:
PloS one [PLoS One] 2018 Jun 06; Vol. 13 (6), pp. e0198632. Date of Electronic Publication: 2018 Jun 06 (Print Publication: 2018).
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Regulation*
Allosteric Site*
Molecular Docking Simulation*
rab GTP-Binding Proteins/*chemistry
Crystallography, X-Ray ; Guanosine Diphosphate/chemistry ; Guanosine Triphosphate/chemistry ; Ligands ; Protein Binding ; Protein Structure, Tertiary
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Allosteric Activation of GDP-Bound Ras Isoforms by Bisphenol Derivative Plasticisers.
Autorzy:
Schöpel M; Faculty of Chemistry and Biochemistry, Ruhr University of Bochum, Universitätsstr. 150, D-44780 Bochum, Germany. .
Shkura O; Faculty of Chemistry and Biochemistry, Ruhr University of Bochum, Universitätsstr. 150, D-44780 Bochum, Germany. .
Seidel J; Faculty of Chemistry and Biochemistry, Ruhr University of Bochum, Universitätsstr. 150, D-44780 Bochum, Germany. .
Kock K; Faculty of Chemistry and Biochemistry, Ruhr University of Bochum, Universitätsstr. 150, D-44780 Bochum, Germany. .
Zhong X; Faculty of Chemistry and Biochemistry, Ruhr University of Bochum, Universitätsstr. 150, D-44780 Bochum, Germany. .
Löffek S; Skin Cancer Unit of the Dermatology Department, West German Cancer Center, University Hospital Essen, University Duisburg-Essen and the German Cancer Consortium (DKTK), D-45147 Essen, Germany. .
Helfrich I; Skin Cancer Unit of the Dermatology Department, West German Cancer Center, University Hospital Essen, University Duisburg-Essen and the German Cancer Consortium (DKTK), D-45147 Essen, Germany. .
Bachmann HS; Institute of Pharmacology and Toxicology, Witten/Herdecke University, Stockumer Str. 10, D-58453 Witten, Germany. .
Scherkenbeck J; Faculty of Mathematics and Natural Sciences, University of Wuppertal, Gaußstr. 20, D-42119 Wuppertal, Germany. .
Herrmann C; Faculty of Chemistry and Biochemistry, Ruhr University of Bochum, Universitätsstr. 150, D-44780 Bochum, Germany. .
Stoll R; Faculty of Chemistry and Biochemistry, Ruhr University of Bochum, Universitätsstr. 150, D-44780 Bochum, Germany. .
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2018 Apr 10; Vol. 19 (4). Date of Electronic Publication: 2018 Apr 10.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Benzhydryl Compounds/*chemistry
Endocrine Disruptors/*chemistry
Phenols/*chemistry
ras Proteins/*chemistry
Allosteric Regulation ; Benzhydryl Compounds/pharmacology ; Endocrine Disruptors/pharmacology ; Guanosine Diphosphate/chemistry ; Guanosine Diphosphate/metabolism ; HeLa Cells ; Humans ; Phenols/pharmacology ; Protein Binding ; ras Proteins/agonists ; ras Proteins/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Wyświetlanie 1-20 z 465

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