› 3pnh

X-ray diffraction
1.93Å resolution

Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in complex with 6-(((3R,4R)-4-(2-((2-FLUORO-2-(3-FLUOROPHENYL) ETHYL)AMINO)ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE

Released:
DOI: 10.2210/pdb3pnh/pdb
PDB entry 3pnh coloured by chain, front view.
PDB entry 3pnh coloured by chain, side view.
PDB entry 3pnh coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
Xue F, Kraus JM, Labby KJ, Ji H, Mataka J, Xia G, Li H, Delker SL, Roman LJ, Martásek P, Poulos TL, Silverman RB
J Med Chem 54 6399-403 (2011)
PMID: 21809851

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: 416 amino acids
Theoretical weight: 46.85 KDa
Source organism: Bos taurus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29473 (Residues: 67-482; Coverage: 35%)
Gene name: NOS3
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
6 bound ligands:
Ligand H4B 2 x H4B
Ligand ACT 2 x ACT
Ligand GOL 2 x GOL
Ligand CAD 2 x CAD
Ligand 8CX 2 x 8CX
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: 57.939Å b: 106.997Å c: 156.86Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.164 0.204
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Development of nitric oxide synthase inhibitors for neurodegeneration and neuropathic pain.
Mukherjee et al. (2014)
4 other articles

1 mention without citation

Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
Xue et al. (2011)