SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential
Sign Up to like & getrecommendations! Published in 2021 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2021.03.024
Abstract: Coronaviruses have caused multiple epidemics in the past two decades, in addition to the current COVID-19 pandemic that is severely damaging global health and the economy. Coronaviruses employ between twenty and thirty proteins to carry… read more here.
Keywords: activation mechanism; pan coronavirus; pocket; cryptic pocket ... See more keywords
Small Glycols Discover Cryptic Pockets on Proteins for Fragment-Based Approaches
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c01126
Abstract: Cryptic pockets are visible in ligand-bound protein structures but are occluded in unbound structures. Utilizing these pockets in fragment-based drug-design provides an attractive option for proteins not tractable by classical binding sites. However, owing to… read more here.
Keywords: fragment based; small glycols; cryptic pocket; pocket ... See more keywords
Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2023.1171143
Abstract: Virtual screening is a widely used tool for drug discovery, but its predictive power can vary dramatically depending on how much structural data is available. In the best case, crystal structures of a ligand-bound protein… read more here.
Keywords: cryptic pocket; structure; ppm1d; predicted structure ... See more keywords
A pH-dependent cluster of charges in a conserved cryptic pocket on flaviviral envelopes
Sign Up to like & getrecommendations! Published in 2022 at "eLife"
DOI: 10.7554/elife.82447
Abstract: Flaviviruses are enveloped viruses which include numerous human pathogens of escalating global health concern that are predominantly transmitted by mosquitoes and ticks. Some, such as dengue virus, exhibit the phenomenon of antibody-dependent enhancement (ADE) of… read more here.
Keywords: cryptic pocket; conserved cryptic; cluster; dependent cluster ... See more keywords