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Structural mechanism of a drug-binding process involving a large conformational change of the protein target.

Autor: Ayaz P; D. E. Shaw Research, New York, NY, 10036, USA., Lyczek A; Department of Pharmacological Sciences, Stony Brook University School of Medicine, Stony Brook, NY, 11794-8651, USA., Paung Y; Department of Pharmacological Sciences, Stony Brook University School of Medicine, Stony Brook, NY, 11794-8651, USA., Mingione VR; Department of Pharmacological Sciences, Stony Brook University School of Medicine, Stony Brook, NY, 11794-8651, USA., Iacob RE; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, 02115, USA.; Relay Therapeutics, 399 Binney St., Cambridge, MA, 02139, USA., de Waal PW; D. E. Shaw Research, New York, NY, 10036, USA., Engen JR; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, 02115, USA., Seeliger MA; Department of Pharmacological Sciences, Stony Brook University School of Medicine, Stony Brook, NY, 11794-8651, USA. Markus.Seeliger@stonybrook.edu., Shan Y; D. E. Shaw Research, New York, NY, 10036, USA. Yibing.Shan@DEShawResearch.com., Shaw DE; D. E. Shaw Research, New York, NY, 10036, USA. David.Shaw@DEShawResearch.com.; Department of Biochemistry and Molecular Biophysics, Columbia University, New York, NY, 10032, USA. David.Shaw@DEShawResearch.com.

Publikováno v: Nature communications [Nat Commun] 2023 Apr 05; Vol. 14 (1), pp. 1885. Date of Electronic Publication: 2023 Apr 05.

Von Willebrand factor A1 domain stability and affinity for GPIbα are differentially regulated by its O -glycosylated N- and C-linker.

Autor: Bonazza K; Program in Cellular and Molecular Medicine, Boston Children's Hospital and Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, United States., Iacob RE; Department of Chemistry and Chemical Biology, Northeastern University, Boston, United States., Hudson NE; Department of Physics, East Carolina University, Greenville, United States., Li J; Program in Cellular and Molecular Medicine, Boston Children's Hospital and Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, United States., Lu C; Program in Cellular and Molecular Medicine, Boston Children's Hospital and Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, United States., Engen JR; Department of Chemistry and Chemical Biology, Northeastern University, Boston, United States., Springer TA; Program in Cellular and Molecular Medicine, Boston Children's Hospital and Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, United States.

Publikováno v: ELife [Elife] 2022 May 09; Vol. 11. Date of Electronic Publication: 2022 May 09.

Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions.

Autor: Makarov AA; Merck & Co., Inc., Process Research & Development, Rahway, NJ 07065, USA. Electronic address: alexey.makarov@merck.com., Iacob RE; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA 02115, USA., Pirrone GF; Merck & Co., Inc., Process Research & Development, Rahway, NJ 07065, USA., Rodriguez-Granillo A; Merck & Co., Inc., Computational and Structural Chemistry, Rahway, NJ 07065, USA., Joyce L; Merck & Co., Inc., Process Research & Development, Rahway, NJ 07065, USA., Mangion I; Merck & Co., Inc., Process Research & Development, Rahway, NJ 07065, USA., Moore JC; Merck & Co., Inc., Process Research & Development, Rahway, NJ 07065, USA., Sherer EC; Merck & Co., Inc., Computational and Structural Chemistry, Rahway, NJ 07065, USA., Engen JR; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA 02115, USA.

Publikováno v: Journal of pharmaceutical and biomedical analysis [J Pharm Biomed Anal] 2020 Apr 15; Vol. 182, pp. 113141. Date of Electronic Publication: 2020 Feb 01.

Selective USP7 inhibition elicits cancer cell killing through a p53-dependent mechanism.

Autor: Schauer NJ; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA., Liu X; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA., Magin RS; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA., Doherty LM; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA.; Department of Systems Biology and Laboratory of Systems Pharmacology, Harvard Medical School, Boston, MA, USA., Chan WC; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA., Ficarro SB; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Oncologic Pathology and Blais Proteomics Center, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Pathology, Brigham and Women's Hospital and Harvard Medical School, Boston, MA, USA., Hu W; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA., Roberts RM; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA., Iacob RE; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, USA., Stolte B; Department of Pediatric Oncology, Dana-Farber Cancer Institute and Boston Children's Hospital, Boston, MA, USA.; Dr. von Hauner Children's Hospital, Department of Pediatrics, University Hospital, LMU Munich, Munich, Germany.; The Broad Institute of MIT and Harvard University, Cambridge, MA, USA., Giacomelli AO; The Broad Institute of MIT and Harvard University, Cambridge, MA, USA.; Department of Medical Oncology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Medicine, Harvard Medical School, Boston, MA, USA., Perera S; Harvard College, Cambridge, MA, USA., McKay K; Department of Chemistry, University of Vermont, Burlington, VT, USA., Boswell SA; Department of Systems Biology and Laboratory of Systems Pharmacology, Harvard Medical School, Boston, MA, USA., Weisberg EL; Department of Medical Oncology, Dana-Farber Cancer Institute, Boston, MA, USA., Ray A; Department of Medical Oncology, Dana-Farber Cancer Institute, Boston, MA, USA.; The LeBow Institute for Myeloma Therapeutics and Jerome Lipper Myeloma Center, Dana-Farber Cancer Institute, Boston, MA, USA., Chauhan D; Department of Medical Oncology, Dana-Farber Cancer Institute, Boston, MA, USA.; The LeBow Institute for Myeloma Therapeutics and Jerome Lipper Myeloma Center, Dana-Farber Cancer Institute, Boston, MA, USA., Dhe-Paganon S; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA., Anderson KC; Department of Medical Oncology, Dana-Farber Cancer Institute, Boston, MA, USA.; The LeBow Institute for Myeloma Therapeutics and Jerome Lipper Myeloma Center, Dana-Farber Cancer Institute, Boston, MA, USA., Griffin JD; Department of Medical Oncology, Dana-Farber Cancer Institute, Boston, MA, USA., Li J; Department of Chemistry, University of Vermont, Burlington, VT, USA., Hahn WC; The Broad Institute of MIT and Harvard University, Cambridge, MA, USA.; Department of Medical Oncology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Medicine, Harvard Medical School, Boston, MA, USA., Sorger PK; Department of Systems Biology and Laboratory of Systems Pharmacology, Harvard Medical School, Boston, MA, USA., Engen JR; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, USA., Stegmaier K; Department of Pediatric Oncology, Dana-Farber Cancer Institute and Boston Children's Hospital, Boston, MA, USA.; The Broad Institute of MIT and Harvard University, Cambridge, MA, USA., Marto JA; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Oncologic Pathology and Blais Proteomics Center, Dana-Farber Cancer Institute, Boston, MA, USA.; Department of Pathology, Brigham and Women's Hospital and Harvard Medical School, Boston, MA, USA., Buhrlage SJ; Department of Cancer Biology and the Linde Program in Cancer Chemical Biology, Dana-Farber Cancer Institute, Boston, MA, USA. saraj_buhrlage@dfci.harvard.edu.; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA. saraj_buhrlage@dfci.harvard.edu.

Publikováno v: Scientific reports [Sci Rep] 2020 Mar 24; Vol. 10 (1), pp. 5324. Date of Electronic Publication: 2020 Mar 24.