› 3rql

X-ray diffraction
1.93Å resolution

Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

Released:
DOI: 10.2210/pdb3rql/pdb
PDB entry 3rql coloured by chain, front view.
PDB entry 3rql coloured by chain, side view.
PDB entry 3rql coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Li H, Xue F, Kraus JM, Ji H, Labby KJ, Mataka J, Delker SL, Martásek P, Roman LJ, Poulos TL, Silverman RB
Bioorg Med Chem 21 1333-43 (2013)
PMID: 23352768

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-541979 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 422 amino acids
Theoretical weight: 48.81 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29476 (Residues: 297-718; Coverage: 30%)
Gene names: Bnos, Nos1
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
4 bound ligands:
Ligand H4B 2 x H4B
Ligand ACT 2 x ACT
Ligand X2D 2 x X2D
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P212121
Unit cell:
a: 51.702Å b: 110.779Å c: 163.93Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.193 0.19 0.235
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Nitric oxide synthase inhibition and oxidative stress in cardiovascular diseases: possible therapeutic targets?
Rochette et al. (2013)
2 more

1 mention without citation

Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Li et al. (2013)