Crystal structure of active mu-opioid receptor bound to the agonist BU72

Structure

x-ray diffraction · 2 distinct chains · 57% helix, 17% strand (DSSP).

Ligands and binding sites

• CLR · Cholesterol · ligand · chains A
• VF1 · (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol · ligand · chains A
• PO4 · Phosphate ion · ion · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 2 copies · chains A
• P6G · Hexaethylene glycol · additive · 2 copies · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1279 Ų buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide, 1 modified (disulfide, alkylation).

Compared structures

• 5C1M · Crystal structure of active mu-opioid receptor bound to the agonist BU72 · the same entry in another collection · chain A against A, TM-score 1.00
• P42866 · AlphaFold monomer V2.0 prediction for mu-type opioid receptor (P42866) · a predicted model of the same protein · chain A against A, TM-score 0.93

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 P42866
• Elsewhere: RCSB PDB 5C1M · PDBe 5C1M · UniProt P42866