Structure of cc chemokine receptor 2 with orthosteric and allosteric antagonists

Structure

x-ray diffraction · 1 distinct chain · 71% helix, 6% strand (DSSP).

Ligands and binding sites

• 73R · (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one · ligand · chains A
• VT5 · (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one · ligand · chains A
• ZN · Zinc ion · metal · chains A
• SO4 · Sulfate ion · ion · 4 copies · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 1 disulfide, 1 modified (disulfide, alkylation).

Compared structures

• 5T1A · Structure of CC Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists · the same entry in another collection · chain A against A, TM-score 1.00
• P41597 · AlphaFold monomer V2.0 prediction for C-C chemokine receptor type 2 (P41597) · a predicted model of the same protein · chain A against A, TM-score 0.63

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P41597
• Every structure of UniProt D9IEF7
• Elsewhere: RCSB PDB 5T1A · PDBe 5T1A · UniProt P41597 · UniProt D9IEF7