Initiation of prolyl cis-trans isomerisation in the CDR-H3 loop of an antibody in response to antigen binding.

ABSTRACT: Proline cis-trans isomerisation is a regulatory mechanism used in a range of biological processes, and is related to various diseases such as Alzheimers disease and cancer. However, the details of the exact molecular mechanism by which it occurs are not known. Using X-ray crystallography, proline isomerisation has been shown to occur following formation of an antigen-antibody complex between the target epiregulin (EPR) and the antibody 9E5, at proline (Pro103), located in the third complementarity-determining region (CDR) of the heavy chain of 9E5. To obtain an accurate description of the pathway involved in cis-trans isomerisation in this system, we performed ten independent long molecular dynamics (MD) simulations starting at a stable transient bound structure obtained from many short bi

SUBMITTER: Shinoda K 

PROVIDER: S-EPMC5717248 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature