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10.1038/s41592-021-01318-w

http://scihub22266oqcxt.onion/10.1038/s41592-021-01318-w
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suck abstract from ncbi


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pmid34845387      Nat+Methods 2021 ; 18 (12): 1477-1488
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  • A 3D structural SARS-CoV-2-human interactome to explore genetic and drug perturbations #MMPMID34845387
  • Wierbowski SD; Liang S; Liu Y; Chen Y; Gupta S; Andre NM; Lipkin SM; Whittaker GR; Yu H
  • Nat Methods 2021[Dec]; 18 (12): 1477-1488 PMID34845387show ga
  • Emergence of new viral agents is driven by evolution of interactions between viral proteins and host targets. For instance, increased infectivity of SARS-CoV-2 compared to SARS-CoV-1 arose in part through rapid evolution along the interface between the spike protein and its human receptor ACE2, leading to increased binding affinity. To facilitate broader exploration of how pathogen-host interactions might impact transmission and virulence in the ongoing COVID-19 pandemic, we performed state-of-the-art interface prediction followed by molecular docking to construct a three-dimensional structural interactome between SARS-CoV-2 and human. We additionally carried out downstream meta-analyses to investigate enrichment of sequence divergence between SARS-CoV-1 and SARS-CoV-2 or human population variants along viral-human protein-interaction interfaces, predict changes in binding affinity by these mutations/variants and further prioritize drug repurposing candidates predicted to competitively bind human targets. We believe this resource ( http://3D-SARS2.yulab.org ) will aid in development and testing of informed hypotheses for SARS-CoV-2 etiology and treatments.
  • |*Virus Attachment[MESH]
  • |Angiotensin-Converting Enzyme 2/*metabolism[MESH]
  • |Biological Evolution[MESH]
  • |COVID-19/immunology/*virology[MESH]
  • |Genetic Variation[MESH]
  • |Humans[MESH]
  • |Models, Molecular[MESH]
  • |Molecular Structure[MESH]
  • |Protein Conformation[MESH]
  • |SARS-CoV-2/*genetics/*metabolism[MESH]


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