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Multiscale Computational Dissection of CCRL2-Mediated Chemerin Presentation.

Arianna Migliorini1, Samuele Di Cristofano1, Klevia Dishnica2,3

  • 1Department of Molecular Medicine, Laboratory Affiliated to Istituto Pasteur Italia - Fondazione Cenci Bolognetti, Sapienza University of Rome, Viale Regina Elena 291, Rome 00161, Italy.

Journal of Chemical Information and Modeling
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Summary
This summary is machine-generated.

Chemokine-like receptor CCRL2 presents chemerin to CMKLR1 for immune cell recruitment. Computational studies reveal the binding interface, explaining CCRL2

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Area of Science:

  • Immunology
  • Structural Biology
  • Computational Chemistry

Background:

  • Chemokine-like receptor CCRL2 is an atypical GPCR involved in immune cell recruitment.
  • CCRL2 presents chemerin to its cognate receptor CMKLR1 (ChemerinR1).
  • The structural basis of CCRL2-chemerin recognition is not well understood.

Purpose of the Study:

  • To investigate the structural determinants of the CCRL2-chemerin interaction using computational methods.
  • To elucidate the mechanism by which CCRL2 presents chemerin to CMKLR1.
  • To explore the functional implications of sequence variations at the binding interface.

Main Methods:

  • Multiscale computational study integrating coarse-grained and all-atom molecular dynamics simulations.
  • Structural modeling of CCRL2-chemerin and CCRL2-chemerin-CMKLR1 complexes.
  • Mapping of naturally occurring missense variants onto the identified binding interface.

Main Results:

  • Identified a flexible yet stable binding interface between chemerin's β1 strand and CCRL2's extracellular loop 2.
  • Revealed that chemerin's C-terminal region remains accessible for CMKLR1 engagement.
  • Demonstrated stabilizing electrostatic interactions between CCRL2 N-terminus and chemerin's loop 3.
  • Modeled a ternary complex suggesting CCRL2 aligns chemerin for efficient CMKLR1 activation.
  • Suggested that sequence variations can impact receptor-ligand stability and function.

Conclusions:

  • Provided a structural basis for CCRL2-mediated chemerin presentation.
  • Offered a mechanistic framework for CCRL2's role in immune signaling.
  • Highlighted the potential influence of genetic variations on immune responses mediated by this pathway.