Multiscale Computational Dissection of CCRL2-Mediated Chemerin Presentation.

ABSTRACT: Chemokine-like receptor CCRL2 is a nonsignaling atypical GPCR that presents chemerin to its cognate receptor CMKLR1 (ChemerinR1), a process essential for the recruitment of inflammatory cells. Despite their biological importance, the structural determinants of CCRL2-chemerin recognition remain poorly defined. Here, we present a comprehensive multiscale computational study that integrates coarse-grained and all-atom molecular dynamics simulations with structural modeling to investigate CCRL2-chemerin interaction. Our results reveal a flexible yet stable binding interface primarily mediated by chemerin's β1 strand and CCRL2's extracellular loop 2, while the C-terminal region of chemerin remains accessible for CMKLR1 engagement. Electrostatic interactions between CCRL2 N-terminus and chemerin

SUBMITTER: Migliorini A 

PROVIDER: S-EPMC12728923 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature