Allosteric modulation of the chemokine receptor-chemokine CXCR4-CXCL12 complex by tyrosine sulfation.

Ligands Molecular Conformation Molecular Dynamics Simulation Protein Binding Tyrosine / chemistry
Allosteric communication pathway Atomistic molecular dynamics simulations G protein-coupled receptor Ligand binding Post-translational modification Protein-protein interface

Journal

International journal of biological macromolecules
ISSN: 1879-0003
Titre abrégé: Int J Biol Macromol
Pays: Netherlands
ID NLM: 7909578

Informations de publication

Date de publication:
01 May 2022
Historique:
received: 04 01 2022
revised: 03 03 2022
accepted: 13 03 2022
pubmed: 21 3 2022
medline: 15 4 2022
entrez: 20 3 2022
Statut: ppublish

Résumé

The chemokine receptor CXCR4 and its cognate ligand CXCL12 mediate pathways that lead to cell migration and chemotaxis. Although the structural details of related receptor-ligand complexes have been resolved, the roles of the N-terminal domain of the receptor and post-translational sulfation that are determinants of ligand selectivity and affinity remain unclear. Here, we analyze the structural dynamics induced by receptor sulfation by combining molecular dynamics, docking and network analysis. The sulfotyrosine residues, 7Ys

Identifiants

DOI: 10.1016/j.ijbiomac.2022.03.078 PMID: 35306016
pubmed: 35306016
pii: S0141-8130(22)00548-7
doi: 10.1016/j.ijbiomac.2022.03.078
pii:
doi:

Substances chimiques

Ligands 0
Tyrosine 42HK56048U

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

812-822

Informations de copyright

Copyright © 2022 Elsevier B.V. All rights reserved.

Auteurs

Archana Sonawani (A)

School of Biotechnology and Bioinformatics, D.Y. Patil Deemed to be University, CBD Belapur, Navi Mumbai 400614, India.

Shalmali Kharche (S)

CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune 411 008, India.

Debjani Dasgupta (D)

School of Biotechnology and Bioinformatics, D.Y. Patil Deemed to be University, CBD Belapur, Navi Mumbai 400614, India.

Durba Sengupta (D)

CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune 411 008, India. Electronic address: d.sengupta@ncl.res.in.

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Classifications MeSH

questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Allosteric modulation of the chemokine...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Allosteric modulation of the chemokine...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Allosteric modulation of the chemokine...
questionsmedicales.fr › Métabolisme › Liaison aux protéines › Allosteric modulation of the chemokine...
questionsmedicales.fr › Acides aminés, peptides et protéines › Acides aminés › Acides aminés cycliques › Acides aminés aromatiques › Tyrosine › Allosteric modulation of the chemokine...