› 3jt9

X-ray diffraction
2.1Å resolution

Structure of neuronal nitric oxide synthase heme domain in the ferrous state complexed with N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine

Released:
DOI: 10.2210/pdb3jt9/pdb
PDB entry 3jt9 coloured by chain, front view.
PDB entry 3jt9 coloured by chain, side view.
PDB entry 3jt9 coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
Martell JD, Li H, Doukov T, Martásek P, Roman LJ, Soltis M, Poulos TL, Silverman RB
J Am Chem Soc 132 798-806 (2010)
PMID: 20014790

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
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 JM7 2 x JM7
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P212121
Unit cell:
a: 51.808Å b: 110.861Å c: 164.315Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.227
Expression system: Escherichia coli

Quick links

Citations

4 review citations

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

1 mention without citation

Temperature-dependent spin crossover in neuronal nitric oxide synthase bound with the heme-coordinating thioether inhibitors.
Doukov et al. (2011)