Crystal structure of a cgrp receptor ectodomain heterodimer bound to macrocyclic inhibitor compound 13

Structure

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

Ligands and binding sites

• 7IU · (1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13, 7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione · 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

6 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

• 7P0I · Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic… · 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 0.23
• 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 7P0I · PDBe 7P0I · UniProt P0AEX9 · UniProt O60894 · UniProt Q16602