› 3krk

X-ray diffraction
2.4Å resolution

X-ray crystal structure of arachidonic acid bound in the cyclooxygenase channel of L531F murine COX-2

Released:
DOI: 10.2210/pdb3krk/pdb
PDB entry 3krk coloured by chain, front view.
PDB entry 3krk coloured by chain, side view.
PDB entry 3krk coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Structural basis of fatty acid substrate binding to cyclooxygenase-2.
Vecchio AJ, Simmons DM, Malkowski MG
J Biol Chem 285 22152-63 (2010)
PMID: 20463020

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 (3 distinct):
Prostaglandin G/H synthase 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 591 amino acids
Theoretical weight: 67.97 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q05769 (Residues: 20-604; Coverage: 100%)
Gene names: Cox-2, Cox2, Pghs-b, Ptgs2, Tis10
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand COH 2 x COH
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, MAN
Carbohydrate polymer
5 bound ligands:
Ligand ACD 2 x ACD
Ligand AKR 4 x AKR
Ligand GOL 3 x GOL
Ligand NAG 2 x NAG
Ligand BOG 2 x BOG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CHESS BEAMLINE A1
Spacegroup: I222
Unit cell:
a: 120.79Å b: 133.04Å c: 180.654Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.226 0.179 0.228
Expression system: Spodoptera frugiperda

Quick links

Citations

17 review citations

Enzymes of the cyclooxygenase pathways of prostanoid biosynthesis.
Smith et al. (2011)
16 more

4 mentions without citation

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