› 4e1g

X-ray diffraction
2.1Å resolution

X-ray crystal structure of alpha-linolenic acid bound to the cyclooxygenase channel of cyclooxygenase-2

Released:
DOI: 10.2210/pdb4e1g/pdb
PDB entry 4e1g coloured by chain, front view.
PDB entry 4e1g coloured by chain, side view.
PDB entry 4e1g coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Investigating substrate promiscuity in cyclooxygenase-2: the role of Arg-120 and residues lining the hydrophobic groove.
Vecchio AJ, Orlando BJ, Nandagiri R, Malkowski MG
J Biol Chem 287 24619-30 (2012)
PMID: 22637474

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: 610 amino acids
Theoretical weight: 69.88 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q05769 (Residues: 1-19, 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 LNL 2 x LNL
Ligand NAG 2 x NAG
Ligand BOG 1 x BOG
Ligand EDO 7 x EDO
Ligand AKR 2 x AKR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CHESS BEAMLINE A1
Spacegroup: I222
Unit cell:
a: 120.378Å b: 132.131Å c: 180.438Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.161 0.159 0.203
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

The Biosynthesis of Enzymatically Oxidized Lipids.
Hajeyah et al. (2020)
1 more

6 mentions without citation

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