The crystal structure of human chemokine receptor CCR5 in complex with compound 34

Structure

x-ray diffraction · 1 distinct chain · 68% helix, 7% strand (DSSP).

Ligands and binding sites

• A4X · 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide · ligand · chains A
• ZN · Zinc ion · metal · 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

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

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 6AKY · The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 34 · the same entry in another collection · chain A against A, TM-score 1.00
• P51681 · AlphaFold monomer V2.0 prediction for C-C chemokine receptor type 5 (P51681) · a predicted model of the same protein · chain A against A, TM-score 0.83
• 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 P51681
• Every structure of UniProt P00268
• Elsewhere: RCSB PDB 6AKY · PDBe 6AKY · UniProt P51681 · UniProt P00268