Ontology highlight
ABSTRACT:
SUBMITTER: Sztain T
PROVIDER: S-EPMC8488004 | biostudies-literature | 2021 Oct
REPOSITORIES: biostudies-literature
Sztain Terra T Ahn Surl-Hee SH Bogetti Anthony T AT Casalino Lorenzo L Goldsmith Jory A JA Seitz Evan E McCool Ryan S RS Kearns Fiona L FL Acosta-Reyes Francisco F Maji Suvrajit S Mashayekhi Ghoncheh G McCammon J Andrew JA Ourmazd Abbas A Frank Joachim J McLellan Jason S JS Chong Lillian T LT Amaro Rommie E RE
Nature chemistry 20210819 10
SARS-CoV-2 infection is controlled by the opening of the spike protein receptor binding domain (RBD), which transitions from a glycan-shielded 'down' to an exposed 'up' state to bind the human angiotensin-converting enzyme 2 receptor and infect cells. While snapshots of the 'up' and 'down' states have been obtained by cryo-electron microscopy and cryo-electron tomagraphy, details of the RBD-opening transition evade experimental characterization. Here over 130 µs of weighted ensemble simulations ...[more]