Crystal structure of human protease-activated receptor 1 (PAR1) bound with antagonist vorapaxar at 2.2 ångström

Structure

x-ray diffraction · 1 distinct chain · 72% helix, 5% strand (DSSP).

Ligands and binding sites

• VPX · ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate · ligand · chains A
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 9 copies · 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 (disulfide).

Compared structures

• 3VW7 · Crystal structure of human protease-activated receptor 1 (PAR1) bound with antagonist… · the same entry in another collection · chain A against A, TM-score 1.00
• P25116 · AlphaFold monomer V2.0 prediction for proteinase-activated receptor 1 (P25116) · a predicted model of the same protein · chain A against A, TM-score 0.60

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 P25116
• Every structure of UniProt P00720
• Elsewhere: RCSB PDB 3VW7 · PDBe 3VW7 · UniProt P25116 · UniProt P00720