› 4oty

X-ray diffraction
2.35Å resolution

Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2

Released:
DOI: 10.2210/pdb4oty/pdb
PDB entry 4oty coloured by chain, front view.
PDB entry 4oty coloured by chain, side view.
PDB entry 4oty coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Exploring the molecular determinants of substrate-selective inhibition of cyclooxygenase-2 by lumiracoxib.
Windsor MA, Valk PL, Xu S, Banerjee S, Marnett LJ
Bioorg Med Chem Lett 23 5860-4 (2013)
PMID: 24060487

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
Macromolecules (2 distinct):
Prostaglandin G/H synthase 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 587 amino acids
Theoretical weight: 67.33 KDa
Source organism: Mus musculus
Expression system: Homo sapiens
UniProt:
  • Canonical: Q05769 (Residues: 18-604; Coverage: 100%)
Gene names: Cox-2, Cox2, Pghs-b, Ptgs2, Tis10
Sequence domains:
Structure domains:

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
3 bound ligands:
Ligand NAG 4 x NAG
Ligand LUR 2 x LUR
Ligand BOG 1 x BOG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: I222
Unit cell:
a: 122.663Å b: 133.173Å c: 181.546Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.181 0.18 0.221
Expression system: Homo sapiens

Quick links

Citations

3 review citations

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

3 mentions without citation

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