TY  - INPR
A1  - Sikora, Mateusz
A1  - Bülow, Sören von
A1  - Blanc, Florian E. C.
A1  - Gecht, Michael
A1  - Covino, Roberto
A1  - Hummer, Gerhard
T1  - Map of SARS-CoV-2 spike epitopes not shielded by glycans
T2  - bioRxiv
N2  - The severity of the COVID-19 pandemic, caused by the SARS-CoV-2 coronavirus, calls for the urgent development of a vaccine. The primary immunological target is the SARS-CoV-2 spike (S) protein. S is exposed on the viral surface to mediate viral entry into the host cell. To identify possible antibody binding sites not shielded by glycans, we performed multi-microsecond molecular dynamics simulations of a 4.1 million atom system containing a patch of viral membrane with four full-length, fully glycosylated and palmitoylated S proteins. By mapping steric accessibility, structural rigidity, sequence conservation and generic antibody binding signatures, we recover known epitopes on S and reveal promising epitope candidates for vaccine development. We find that the extensive and inherently flexible glycan coat shields a surface area larger than expected from static structures, highlighting the importance of structural dynamics in epitope mapping.
Y1  - 2020
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/72780
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-727807
IS  - 2020.07.03.186825
ER  -