Crystal structure of CCR2A in complex with mk-0812

Structure

x-ray diffraction · 2 distinct chains · 77% helix, 7% strand (DSSP).

Ligands and binding sites

• OLA · Oleic acid · ligand · 14 copies · chains A, B
• F7N · [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · chains A

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

Pockets

9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1231 Ų buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 6GPX · Crystal structure of CCR2A in complex with mk-0812 · 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 B against A, TM-score 0.98
• P00268 · AlphaFold monomer V2.0 prediction for rubredoxin (P00268) · a predicted model of the same protein · chain A against A, TM-score 0.16

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 P00268
• Elsewhere: RCSB PDB 6GPX · PDBe 6GPX · UniProt P41597 · UniProt P00268