› 4fm5

X-ray diffraction
2.81Å resolution

X-ray structure of des-methylflurbiprofen bound to murine COX-2

Released:
DOI: 10.2210/pdb4fm5/pdb
PDB entry 4fm5 coloured by chain, front view.
PDB entry 4fm5 coloured by chain, side view.
PDB entry 4fm5 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Substrate-Selective Inhibition of Cyclooxygenase-2: Development and Evaluation of Achiral Profen Probes.
Windsor MA, Hermanson DJ, Kingsley PJ, Xu S, Crews BC, Ho W, Keenan CM, Banerjee S, Sharkey KA, Marnett LJ
ACS Med Chem Lett 3 759-763 (2012)
PMID: 22984634

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:
  • not assigned
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
Macromolecules (2 distinct):
Prostaglandin G/H synthase 2 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 604 amino acids
Theoretical weight: 69.09 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q05769 (Residues: 1-604; Coverage: 100%)
Gene names: Cox-2, Cox2, Pghs-b, Ptgs2, Tis10
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
2 bound ligands:
Ligand BOG 6 x BOG
Ligand DF0 4 x DF0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P21212
Unit cell:
a: 181.632Å b: 135.696Å c: 125.15Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.243 0.24 0.29
Expression system: Spodoptera frugiperda

Quick links

Citations

6 review citations

COX-2-derived endocannabinoid metabolites as novel inflammatory mediators.
Alhouayek et al. (2014)
5 more

5 mentions without citation

Structural and Chemical Biology of the Interaction of Cyclooxygenase with Substrates and Non-Steroidal Anti-Inflammatory Drugs.
Rouzer et al. (2020)
4 more