Crystal structure of a cgrp receptor ectodomain heterodimer with bound high affinity inhibitor

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 18% strand (DSSP).

Ligands and binding sites

• QLQ · ~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{H}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide · ligand · chains A
• GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A
• PG4 · Tetraethylene glycol · additive · 2 copies · chains A

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

• 6ZHO · Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity… · the same entry in another collection · chain A against A, TM-score 1.00
• Q16602 · AlphaFold monomer V2.0 prediction for calcitonin gene-related peptide type 1 receptor… · a predicted model of the same protein · chain A against A, TM-score 0.24
• O60894 · AlphaFold monomer V2.0 prediction for receptor activity-modifying protein 1 (O60894) · a predicted model of the same protein · chain A against A, TM-score 0.15

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 P0AEX9
• Every structure of UniProt O60894
• Every structure of UniProt Q16602
• Elsewhere: RCSB PDB 6ZHO · PDBe 6ZHO · UniProt P0AEX9 · UniProt O60894 · UniProt Q16602