› 6hll

X-ray diffraction
3.27Å resolution

Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist CP-99,994

Released:
DOI: 10.2210/pdb6hll/pdb
PDB 6hll coloured by chain and viewed from the front.
PDB 6hll coloured by chain and viewed from the side.
PDB 6hll coloured by chain and viewed from the top.
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:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
GlgA glycogen synthase; Substance-P receptor Chain: A
Molecule details ›
Chain: A
Length: 520 amino acids
Theoretical weight: 59.03 KDa
Source organisms: Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9V2J8 (Residues: 218-413; Coverage: 45%)
  • Canonical: P25103 (Residues: 1-226, 238-335; Coverage: 80%)
Gene names: NK1R, PAB2292, TAC1R, TACR1
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand GBK 1 x GBK
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: C2221
Unit cell:
a: 61.996Å b: 122.733Å c: 286.494Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.228 0.225 0.275
Expression system: Spodoptera frugiperda

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Citations

7 review citations

Fentanyl Structure as a Scaffold for Opioid/Non-Opioid Multitarget Analgesics.
Lipiński et al. (2022)
6 more