Zobrazeno 1 - 10
of 51
pro vyhledávání: '"Sukrit, Singh"'
Autor:
Ian R Outhwaite, Sukrit Singh, Benedict-Tilman Berger, Stefan Knapp, John D Chodera, Markus A Seeliger
Publikováno v:
eLife, Vol 12 (2023)
Kinase inhibitors are successful therapeutics in the treatment of cancers and autoimmune diseases and are useful tools in biomedical research. However, the high sequence and structural conservation of the catalytic kinase domain complicate the develo
Externí odkaz:
https://doaj.org/article/b668e7741c2046c6961e0fed492b929a
Autor:
Matthew A. Cruz, Thomas E. Frederick, Upasana L. Mallimadugula, Sukrit Singh, Neha Vithani, Maxwell I. Zimmerman, Justin R. Porter, Katelyn E. Moeder, Gaya K. Amarasinghe, Gregory R. Bowman
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-10 (2022)
Many viral proteins are thought to be unlikely candidates for drug discovery as they lack obvious drug binding sites. Here, the authors use computational approaches followed by experimental validation to identify a cryptic pocket within the Ebola vir
Externí odkaz:
https://doaj.org/article/b1138d9e9bae403da917984ac9c6ee9b
Autor:
Jasmine Cubuk, Jhullian J. Alston, J. Jeremías Incicco, Sukrit Singh, Melissa D. Stuchell-Brereton, Michael D. Ward, Maxwell I. Zimmerman, Neha Vithani, Daniel Griffith, Jason A. Wagoner, Gregory R. Bowman, Kathleen B. Hall, Andrea Soranno, Alex S. Holehouse
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-17 (2021)
SARS-CoV-2 nucleocapsid (N) protein is responsible for viral genome packaging. Here the authors employ single-molecule spectroscopy with all-atom simulations to provide the molecular details of N protein and show that it undergoes phase separation wi
Externí odkaz:
https://doaj.org/article/dd6a306bbe1846f28cbf4f152c659197
Autor:
Florian Perner, Eytan M. Stein, Daniela V. Wenge, Sukrit Singh, Jeonghyeon Kim, Athina Apazidis, Homa Rahnamoun, Disha Anand, Christian Marinaccio, Charlie Hatton, Yanhe Wen, Richard M. Stone, David Schaller, Shoron Mowla, Wenbin Xiao, Holly A. Gamlen, Aaron J. Stonestrom, Sonali Persaud, Elizabeth Ener, Jevon A. Cutler, John G. Doench, Gerard M. McGeehan, Andrea Volkamer, John D. Chodera, Radosław P. Nowak, Eric S. Fischer, Ross L. Levine, Scott A. Armstrong, Sheng F. Cai
Publikováno v:
Nature. 615:913-919
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::529a1290f87e2b32700e09fe206165c1
https://doi.org/10.1038/s41586-023-05755-9
https://doi.org/10.1038/s41586-023-05755-9
Autor:
Ivy Zhang, Dominic A. Rufa, Iván Pulido, Michael M. Henry, Laura E. Rosen, Kevin Hauser, Sukrit Singh, John D. Chodera
Publikováno v:
bioRxiv
Relative alchemical binding free energy calculations are routinely used in drug discovery projects to optimize the affinity of small molecules for their drug targets. Alchemical methods can also be used to estimate the impact of amino acid mutations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ba5387d49089da786c16d23bfcc2544
https://europepmc.org/articles/PMC10028896/
https://europepmc.org/articles/PMC10028896/
Publikováno v:
eLife, Vol 7 (2018)
Activation of heterotrimeric G proteins is a key step in many signaling cascades. However, a complete mechanism for this process, which requires allosteric communication between binding sites that are ~30 Å apart, remains elusive. We construct an at
Externí odkaz:
https://doaj.org/article/b702c1ac42d1476ca82226bd85919647
Publikováno v:
Viruses, Vol 7, Iss 9, Pp 4873-4893 (2015)
Poxviruses encode a broad array of proteins that serve to undermine host immune defenses. Structural analysis of four of these seemingly unrelated proteins revealed the recurrent use of a conserved beta-sandwich fold that has not been observed in any
Externí odkaz:
https://doaj.org/article/f89eccd3812848068edec449d441c10c
Autor:
Sukrit Singh, Catherine E. Kuhn, Aoife M. Harbison, Vincent A. Voelz, John D. Chodera, Justin R. Porter, Neha Vithani, Joseph E. Coffland, Rafal P. Wiewiora, Artur Meller, Carl A Fogarty, Maxwell I. Zimmerman, Jonathan H. Borowsky, Gregory R. Bowman, Michael D. Ward, Matthew F. D. Hurley, Elisa Fadda, Upasana L. Mallimadugula
Publikováno v:
Nature Chemistry. 13:651-659
SARS-CoV-2 has intricate mechanisms for initiating infection, immune evasion/suppression and replication that depend on the structure and dynamics of its constituent proteins. Many protein structures have been solved, but far less is known about thei
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::616c72101f8be9aa1b5000974b96797a
https://doi.org/10.1038/s41557-021-00707-0
https://doi.org/10.1038/s41557-021-00707-0
Autor:
Sukrit Singh, Gregory R. Bowman, Neha Vithani, Thomas E. Frederick, Maxwell I. Zimmerman, Matthew A. Cruz, Justin R. Porter, Katelyn E. Moeder, Gaya K. Amarasinghe, Upasana L. Mallimadugula
Publikováno v:
Nature communications. 13(1)
Protein-protein and protein-nucleic acid interactions are often considered difficult drug targets because the surfaces involved lack obvious druggable pockets. Cryptic pockets could present opportunities for targeting these interactions, but identify
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9515edf7ff74025634ed131311a4bafc
https://pubmed.ncbi.nlm.nih.gov/35477718
https://pubmed.ncbi.nlm.nih.gov/35477718
Autor:
Shreya Raavicharla, Gregory R. Bowman, Upasana L. Mallimadugula, Catherine R. Knoverek, Lewis E. Kay, Thomas E. Frederick, Tairan Yuwen, Enrico Rennella, Sukrit Singh
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America
Significance A protein is a shape-shifter, but it is currently unclear which of the many structures a protein can adopt are relevant for its function. Here, we examine conformations that contain a “cryptic” pocket (i.e., a pocket absent in ligand
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc2bbfa535eaff8c8c2d57de2e3f1e73
https://doi.org/10.1101/2021.04.14.439842
https://doi.org/10.1101/2021.04.14.439842