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- W2947363422 abstract "We analyzed pairs of protein-binding, peptide-binding and hapten-binding antibodies crystallized as complex and in the absence of the antigen with and without conformational differences upon binding in the complementarity-determining region (CDR)-H3 loop. Here, we introduce a molecular dynamics-based approach to capture a diverse conformational ensemble of the CDR-H3 loop in solution. The results clearly indicate that the inherently flexible CDR-H3 loop indeed needs to be characterized as a conformational ensemble. The conformational changes of the CDR-H3 loop in all antibodies investigated follow the paradigm of conformation selection, because we observe the experimentally determined binding competent conformation without the presence of the antigen within the ensemble of pre-existing conformational states in solution before binding. We also demonstrate for several examples that the conformation observed in the antibody crystal structure without antigen present is actually selected to bind the carboxyterminal tail region of the antigen-binding fragment (Fab). Thus, special care must be taken when characterizing antibody CDR-H3 loops by Fab X-ray structures, and the possibility that pre-existing conformations are present should always be considered." @default.
- W2947363422 created "2019-06-07" @default.
- W2947363422 creator A5028405436 @default.
- W2947363422 creator A5034034027 @default.
- W2947363422 creator A5058855855 @default.
- W2947363422 creator A5066191933 @default.
- W2947363422 date "2019-06-09" @default.
- W2947363422 modified "2023-10-18" @default.
- W2947363422 title "CDR-H3 loop ensemble in solution – conformational selection upon antibody binding" @default.
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- W2947363422 doi "https://doi.org/10.1080/19420862.2019.1618676" @default.
- W2947363422 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6748594" @default.
- W2947363422 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31148507" @default.
- W2947363422 hasPublicationYear "2019" @default.
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