› 3rr3

X-ray diffraction
2.84Å resolution

Structure of (R)-flurbiprofen bound to mCOX-2

Released:
DOI: 10.2210/pdb3rr3/pdb
PDB entry 3rr3 coloured by chain, front view.
PDB entry 3rr3 coloured by chain, side view.
PDB entry 3rr3 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
(R)-Profens are substrate-selective inhibitors of endocannabinoid oxygenation by COX-2.
Duggan KC, Hermanson DJ, Musee J, Prusakiewicz JJ, Scheib JL, Carter BD, Banerjee S, Oates JA, Marnett LJ
Nat Chem Biol 7 803-9 (2011)
PMID: 22053353

Function and Biology Details

Reaction catalysed: 
Arachidonate + AH(2) + 2 O(2) = prostaglandin H(2) + A + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170244 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Prostaglandin G/H synthase 2 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 560 amino acids
Theoretical weight: 64.34 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q05769 (Residues: 18-577; Coverage: 95%)
Gene names: Cox-2, Cox2, Pghs-b, Ptgs2, Tis10
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
3 bound ligands:
Ligand NAG 16 x NAG
Ligand FLR 4 x FLR
Ligand BOG 6 x BOG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P21212
Unit cell:
a: 180.615Å b: 134.549Å c: 122.775Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.199 0.197 0.244
Expression system: Spodoptera frugiperda

Quick links

Citations

25 review citations

The modern pharmacology of paracetamol: therapeutic actions, mechanism of action, metabolism, toxicity and recent pharmacological findings.
Graham et al. (2013)
24 more

7 mentions without citation

Substrate-selective COX-2 inhibition as a novel strategy for therapeutic endocannabinoid augmentation.
Hermanson et al. (2014)
6 more