Cryo-EM analyses of KIT and oncogenic mutants reveal structural oncogenic plasticity and a target for therapeutic intervention.

Autor: Krimmer SG; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Bertoletti N; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Suzuki Y; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Katic L; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Mohanty J; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Shu S; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Lee S; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Lax I; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Mi W; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520., Schlessinger J; Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520.

Publikováno v: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2023 Mar 28; Vol. 120 (13), pp. e2300054120. Date of Electronic Publication: 2023 Mar 21.

Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands.

Autor: Liosi ME; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Ippolito JA; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Henry SP; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Krimmer SG; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.; Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States., Newton AS; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Cutrona KJ; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Olivarez RA; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Mohanty J; Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States., Schlessinger J; Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States., Jorgensen WL; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.

Publikováno v: Journal of medicinal chemistry [J Med Chem] 2022 Jun 23; Vol. 65 (12), pp. 8380-8400. Date of Electronic Publication: 2022 Jun 02.

Structural basis for ligand reception by anaplastic lymphoma kinase.

Autor: Li T; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Stayrook SE; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Tsutsui Y; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Zhang J; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Wang Y; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Li H; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Proffitt A; Celldex Therapeutics, New Haven, CT, USA., Krimmer SG; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA., Ahmed M; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA., Belliveau O; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Walker IX; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Mudumbi KC; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Suzuki Y; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA., Lax I; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Alvarado D; Celldex Therapeutics, New Haven, CT, USA., Lemmon MA; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Schlessinger J; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA., Klein DE; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, USA. daryl.klein@yale.edu.; Yale Cancer Biology Institute, Yale University, West Haven, CT, USA. daryl.klein@yale.edu.

Publikováno v: Nature [Nature] 2021 Dec; Vol. 600 (7887), pp. 148-152. Date of Electronic Publication: 2021 Nov 24.

Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2.

Autor: Cutrona KJ; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Newton AS; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Krimmer SG; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Tirado-Rives J; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Jorgensen WL; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2020 Sep 28; Vol. 60 (9), pp. 4403-4415. Date of Electronic Publication: 2020 May 27.

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics.

Autor: Nguyen TH; Department of Chemistry, Illinois Institute of Technology, Chicago, IL, United States of America., Rustenburg AS; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, United States of America.; Graduate Program in Physiology, Biophysics, and Systems Biology, Weill Cornell Medical College, New York, NY, United States of America., Krimmer SG; Department of Pharmaceutical Chemistry, University of Marburg, Marbacher Weg 6, Marburg, Germany., Zhang H; Department of Chemistry, Illinois Institute of Technology, Chicago, IL, United States of America., Clark JD; Department of Chemistry, Illinois Institute of Technology, Chicago, IL, United States of America., Novick PA; Department of Chemistry, Stanford University, Stanford, CA, United States of America., Branson K; Department of Chemistry, Stanford University, Stanford, CA, United States of America., Pande VS; Department of Chemistry, Stanford University, Stanford, CA, United States of America., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, United States of America., Minh DDL; Department of Chemistry, Illinois Institute of Technology, Chicago, IL, United States of America.

Publikováno v: PloS one [PLoS One] 2018 Sep 13; Vol. 13 (9), pp. e0203224. Date of Electronic Publication: 2018 Sep 13 (Print Publication: 2018).