› 2oro

X-ray diffraction
2Å resolution

Murine inducible nitric oxide synthase oxygenase domain (delta 114) (r)-1-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-2-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide complex

Released:
DOI: 10.2210/pdb2oro/pdb
PDB entry 2oro coloured by chain, front view.
PDB entry 2oro coloured by chain, side view.
PDB entry 2oro coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Design, synthesis, and activity of 2-imidazol-1-ylpyrimidine derived inducible nitric oxide synthase dimerization inhibitors.
Davey DD, Adler M, Arnaiz D, Eagen K, Erickson S, Guilford W, Kenrick M, Morrissey MM, Ohlmeyer M, Pan G, Paradkar VM, Parkinson J, Polokoff M, Saionz K, Santos C, Subramanyam B, Vergona R, Wei RG, Whitlow M, Ye B, Zhao ZS, Devlin JJ, Phillips G
J Med Chem 50 1146-57 (2007)
PMID: 17315988

Function and Biology Details

Reaction catalysed: 
(1a) 2 L-arginine + 2 NADPH + 2 O(2) = 2 N(omega)-hydroxy-L-arginine + 2 NADP(+) + 2 H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151521 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase, inducible Chain: A
Molecule details ›
Chain: A
Length: 389 amino acids
Theoretical weight: 45.27 KDa
Source organism: Mus musculus
Expression system: Escherichia coli
UniProt:
  • Canonical: P29477 (Residues: 114-498; Coverage: 34%)
Gene names: Inosl, Nos2
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 1 x HEM
2 bound ligands:
Ligand SO3 1 x SO3
Ligand 228 1 x 228
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 63.378Å b: 73.329Å c: 93.866Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.212 0.21 0.244
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Inducible nitric oxide synthase: Regulation, structure, and inhibition.
Cinelli et al. (2020)
3 more

5 mentions without citation

A combination of 3D-QSAR, molecular docking and molecular dynamics simulation studies of benzimidazole-quinolinone derivatives as iNOS inhibitors.
Zhang et al. (2012)
4 more