The crystal structure of human chemokine receptor CCR5 in complex with compound 21

Structure

x-ray diffraction · 2 distinct chains · 70% helix, 7% strand (DSSP).

Ligands and binding sites

• A4R · 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-2-yl)propyl]cyclopentanecarboxamide · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• NO3 · Nitrate ion · ion · 2 copies · chains A, B

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 · 668 Ų buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 6AKX · The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 21 · 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 B 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 6AKX · PDBe 6AKX · UniProt P51681 · UniProt P00268