› 3nlt

X-ray diffraction
2.74Å resolution

Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'S,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}- N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride

Released:
DOI: 10.2210/pdb3nlt/pdb
PDB entry 3nlt coloured by chain, front view.
PDB entry 3nlt coloured by chain, side view.
PDB entry 3nlt coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
Xue F, Li H, Delker SL, Fang J, Martásek P, Roman LJ, Poulos TL, Silverman RB
J Am Chem Soc 132 14229-38 (2010)
PMID: 20843082

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-151510 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 444 amino acids
Theoretical weight: 49.71 KDa
Source organism: Bos taurus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29473 (Residues: 39-482; Coverage: 37%)
Gene name: NOS3
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
5 bound ligands:
Ligand H4B 2 x H4B
Ligand GOL 2 x GOL
Ligand 3XF 2 x 3XF
Ligand CAD 2 x CAD
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P212121
Unit cell:
a: 57.91Å b: 106.905Å c: 157.024Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.186 0.262
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Development of nitric oxide synthase inhibitors for neurodegeneration and neuropathic pain.
Mukherjee et al. (2014)
1 more

1 mention without citation

Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
Xue et al. (2010)