Structure of the human kappa opioid receptor in complex with jdtic

Structure

x-ray diffraction · 2 distinct chains · 75% helix, 6% strand (DSSP).

Ligands and binding sites

• JDC · (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3, 4-tetrahydroisoquinoline-3-carboxamide · ligand · 2 copies · chains A, B
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 2 copies · chains B
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B
• CIT · Citric acid · additive · chains A

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

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1023 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 4DJH · Structure of the human kappa opioid receptor in complex with JDTic · the same entry in another collection · chain A against A, TM-score 1.00
• P41145 · AlphaFold monomer V2.0 prediction for kappa-type opioid receptor (P41145) · a predicted model of the same protein · chain B against A, TM-score 0.63

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 P41145
• Every structure of UniProt P00720
• Elsewhere: RCSB PDB 4DJH · PDBe 4DJH · UniProt P41145 · UniProt P00720