Crystal structure of the allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1

Structure

x-ray diffraction · resolution 2.7 · 1 distinct chain · 65% helix, 7% strand (DSSP).

Ligands and binding sites

• OLA · Oleic acid · ligand · 4 copies · chains A
• CLR · Cholesterol · ligand · 2 copies · chains A
• 9GF · 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol · ligand · chains A
• 7IC · 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole · ligand · chains A
• GOL · Glycerol · additive · 4 copies · chains A
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 2 copies · chains A

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

Pockets

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

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 7FEE · Crystal structure of protein L · the same entry in another collection · chain A against A, TM-score 1.00
• P21554 · AlphaFold monomer V2.0 prediction for cannabinoid receptor 1 (P21554) · a predicted model of the same protein · chain A against A, TM-score 0.59

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 P21554
• Every structure of UniProt Q9V2J8
• Elsewhere: RCSB PDB 7FEE · PDBe 7FEE · UniProt P21554 · UniProt Q9V2J8