› 6hlo

X-ray diffraction
2.4Å resolution

Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Aprepitant

Released:
DOI: 10.2210/pdb6hlo/pdb
PDB entry 6hlo coloured by chain, front view.
PDB entry 6hlo coloured by chain, side view.
PDB entry 6hlo coloured by chain, top view.
Source organisms:
Primary publication:
Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Schöppe J, Ehrenmann J, Klenk C, Rucktooa P, Schütz M, Doré AS, Plückthun A
Nat Commun 10 17 (2019)
PMID: 30604743

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150377 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Starch synthase catalytic domain-containing protein; Substance-P receptor Chain: A
Molecule details ›
Chain: A
Length: 520 amino acids
Theoretical weight: 59.15 KDa
Source organisms: Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P25103 (Residues: 1-226, 238-335; Coverage: 80%)
  • Canonical: Q9V2J8 (Residues: 218-413; Coverage: 45%)
Gene names: NK1R, PAB2292, TAC1R, TACR1
Sequence domains:

Ligands and Environments

4 bound ligands:
Ligand GBQ 1 x GBQ
Ligand CIT 1 x CIT
Ligand OLA 17 x OLA
Ligand OLC 3 x OLC
1 modified residue:
Ligand YCM 2 x YCM

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 62.189Å b: 76.45Å c: 167.124Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.201 0.229
Expression system: Spodoptera frugiperda

Quick links

Citations

8 review citations

Harnessing Ion-Binding Sites for GPCR Pharmacology.
Zarzycka et al. (2019)
7 more

12 mentions without citation

G protein-coupled receptors: structure- and function-based drug discovery.
Yang et al. (2021)
11 more