Identification of the Allosteric Binding Site for Thiazolopyrimidine on the C-Type Lectin Langerin.

ABSTRACT: Langerin is a mammalian C-type lectin expressed on Langerhans cells in the skin. As an innate immune cell receptor, Langerin is involved in coordinating innate and adaptive immune responses against various incoming threats. We have previously reported a series of thiazolopyrimidines as murine Langerin ligands. Prompted by the observation that its human homologue exhibits different binding specificities for these small molecules, we report here our investigations to define their exact binding site. By using structural comparison and molecular dynamics simulations, we showed that the nonconserved short loops have a high degree of conformational flexibility between the human and murine homologues. Sequence analysis and mutational studies indicated that a pair of residues are essential for the

SUBMITTER: Zhang H 

PROVIDER: S-EPMC9594047 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature