› 6bl4

X-ray diffraction
2.22Å resolution

Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate

Released:
DOI: 10.2210/pdb6bl4/pdb
PDB entry 6bl4 coloured by chain, front view.
PDB entry 6bl4 coloured by chain, side view.
PDB entry 6bl4 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site.
Xu S, Uddin MJ, Banerjee S, Duggan K, Musee J, Kiefer JR, Ghebreselasie K, Rouzer CA, Marnett LJ
J Biol Chem 294 8690-8698 (2019)
PMID: 31000626

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, C, D
Molecule details ›
Chains: A, B, C, D
Length: 587 amino acids
Theoretical weight: 67.33 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q05769 (Residues: 18-604; 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
3 bound ligands:
Ligand NAG 8 x NAG
Ligand DXS 4 x DXS
Ligand BOG 5 x BOG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Spacegroup: C2
Unit cell:
a: 214.795Å b: 120.414Å c: 134.417Å
α: 90° β: 123.6° γ: 90°
R-values:
R R work R free
0.19 0.189 0.22
Expression system: Spodoptera frugiperda

Quick links

Citations

5 citation in other articles

An Activity-Based Sensing Approach for the Detection of Cyclooxygenase-2 in Live Cells.
Yadav et al. (2020)
4 more

7 mentions without citation

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