› 3ntg

X-ray diffraction
2.19Å resolution

Crystal structure of COX-2 with selective compound 23d-(R)

Released:
DOI: 10.2210/pdb3ntg/pdb
PDB entry 3ntg coloured by chain, front view.
PDB entry 3ntg coloured by chain, side view.
PDB entry 3ntg coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: the second clinical candidate having a shorter and favorable human half-life.
Wang JL, Limburg D, Graneto MJ, Springer J, Hamper JR, Liao S, Pawlitz JL, Kurumbail RG, Maziasz T, Talley JJ, Kiefer JR, Carter J
Bioorg Med Chem Lett 20 7159-63 (2010)
PMID: 20709553

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: 552 amino acids
Theoretical weight: 63.5 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q05769 (Residues: 18-569; Coverage: 94%)
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 4 x NAG
Ligand BOG 2 x BOG
Ligand D72 4 x D72
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21212
Unit cell:
a: 180.268Å b: 134.273Å c: 122.615Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.211 0.206 0.255
Expression system: Spodoptera frugiperda

Quick links

Citations

6 review citations

Classification of scaffold-hopping approaches.
Sun et al. (2012)
5 more

8 mentions without citation

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