› 6tpn

X-ray diffraction
2.61Å resolution

Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution

Released:
DOI: 10.2210/pdb6tpn/pdb
PDB entry 6tpn coloured by chain, front view.
PDB entry 6tpn coloured by chain, side view.
PDB entry 6tpn coloured by chain, top view.
Source organisms:
Primary publication:
Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Rappas M, Ali AAE, Bennett KA, Brown JD, Bucknell SJ, Congreve M, Cooke RM, Cseke G, de Graaf C, Doré AS, Errey JC, Jazayeri A, Marshall FH, Mason JS, Mould R, Patel JC, Tehan BG, Weir M, Christopher JA
J Med Chem 63 1528-1543 (2020)
PMID: 31860301

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-129032 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Orexin receptor type 2; Starch synthase catalytic domain-containing protein Chain: A
Molecule details ›
Chain: A
Length: 564 amino acids
Theoretical weight: 64.52 KDa
Source organisms: Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O43614 (Residues: 1-254, 294-388; Coverage: 79%)
  • Canonical: Q9V2J8 (Residues: 218-413; Coverage: 45%)
Gene names: HCRTR2, PAB2292
Sequence domains:

Ligands and Environments

4 bound ligands:
Ligand NU8 1 x NU8
Ligand NO3 2 x NO3
Ligand PG4 2 x PG4
Ligand OLA 4 x OLA
1 modified residue:
Ligand YCM 1 x YCM

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I24
Spacegroup: C2221
Unit cell:
a: 90.945Å b: 173.95Å c: 78.327Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.214 0.251
Expression system: Spodoptera frugiperda

Quick links

Citations

4 review citations

Put a ring on it: application of small aliphatic rings in medicinal chemistry.
Bauer et al. (2021)
3 more

5 mentions without citation

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