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Structure paper

TitleStructural insights into the activation and inhibition of CXC chemokine receptor 3.
Journal, issue, pagesNat Struct Mol Biol, Vol. 31, Issue 4, Page 610-620, Year 2024
Publish dateJan 4, 2024
AuthorsHaizhan Jiao / Bin Pang / Aijun Liu / Qiang Chen / Qi Pan / Xiankun Wang / Yunong Xu / Ying-Chih Chiang / Ruobing Ren / Hongli Hu /
PubMed AbstractThe chemotaxis of CD4 type 1 helper cells and CD8 cytotoxic lymphocytes, guided by interferon-inducible CXC chemokine 9-11 (CXCL9-11) and CXC chemokine receptor 3 (CXCR3), plays a critical role in ...The chemotaxis of CD4 type 1 helper cells and CD8 cytotoxic lymphocytes, guided by interferon-inducible CXC chemokine 9-11 (CXCL9-11) and CXC chemokine receptor 3 (CXCR3), plays a critical role in type 1 immunity. Here we determined the structures of human CXCR3-DNG complexes activated by chemokine CXCL11, peptidomimetic agonist PS372424 and biaryl-type agonist VUF11222, and the structure of inactive CXCR3 bound to noncompetitive antagonist SCH546738. Structural analysis revealed that PS372424 shares a similar orthosteric binding pocket to the N terminus of CXCL11, while VUF11222 buries deeper and activates the receptor in a distinct manner. We showed an allosteric binding site between TM5 and TM6, accommodating SCH546738 in the inactive CXCR3. SCH546738 may restrain the receptor at an inactive state by preventing the repacking of TM5 and TM6. By revealing the binding patterns and the pharmacological properties of the four modulators, we present the activation mechanisms of CXCR3 and provide insights for future drug development.
External linksNat Struct Mol Biol / PubMed:38177682 / PubMed Central
MethodsEM (single particle)
Resolution2.94 - 3.6 Å
Structure data

34914

8hnk

EMDB-34914, PDB-8hnk:
CXCR3-DNGi complex activated by CXCL11
Method: EM (single particle) / Resolution: 3.01 Å

34915

8hnl

EMDB-34915, PDB-8hnl:
CXCR3-DNGi complex activated by PS372424
Method: EM (single particle) / Resolution: 2.98 Å

34916

8hnm

EMDB-34916, PDB-8hnm:
CXCR3-DNGi complex activated by VUF11222
Method: EM (single particle) / Resolution: 2.94 Å

34917

8hnn

EMDB-34917, PDB-8hnn:
Structure of CXCR3 complexed with antagonist SCH546738
Method: EM (single particle) / Resolution: 3.6 Å

Chemicals

ChemComp-CLR:
CHOLESTEROL

ChemComp-4AI:
(3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

ChemComp-4IE:
[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium

ChemComp-43I:
3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide

Source
  • homo sapiens (human)
  • oplophorus gracilirostris (crustacean)
  • lama glama (llama)
  • escherichia coli (E. coli)
KeywordsSIGNALING PROTEIN / G protein coupled receptor / chemokine receptor / CXCR3 / CXCL11 / complex / PS372424 / VUF11222 / SCH546738

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