› 6v3r

X-ray diffraction
2.66Å resolution

Crystal structure of murine cycloxygenase in complex with a harmaline analog, 4,9-dihydro-3H-pyrido[3,4-b]indole

Released:
DOI: 10.2210/pdb6v3r/pdb
PDB entry 6v3r coloured by chain, front view.
PDB entry 6v3r coloured by chain, side view.
PDB entry 6v3r coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Harmaline Analogs as Substrate-Selective Cyclooxygenase-2 Inhibitors.
Uddin MJ, Xu S, Crews BC, Aleem AM, Ghebreselasie K, Banerjee S, Marnett LJ
ACS Med Chem Lett 11 1881-1885 (2020)
PMID: 33062168

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:

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 BOG 2 x BOG
Ligand Y8A 4 x Y8A
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: C2
Unit cell:
a: 217.154Å b: 124.379Å c: 136.539Å
α: 90° β: 123.838° γ: 90°
R-values:
R R work R free
0.221 0.219 0.264
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

The Role of Organic Small Molecules in Pain Management.
Cuesta et al. (2021)
1 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