› 4k5i

X-ray diffraction
2.08Å resolution

Structure of bovine endothelial nitric oxide synthase heme domain in complex with (R)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine

Released:
DOI: 10.2210/pdb4k5i/pdb
PDB entry 4k5i coloured by chain, front view.
PDB entry 4k5i coloured by chain, side view.
PDB entry 4k5i coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Jing Q, Li H, Chreifi G, Roman LJ, Martásek P, Poulos TL, Silverman RB
Bioorg Med Chem Lett 23 5674-9 (2013)
PMID: 23993333

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: 443 amino acids
Theoretical weight: 49.73 KDa
Source organism: Bos taurus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29473 (Residues: 40-482; 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 1Q7 2 x 1Q7
Ligand ACT 4 x ACT
Ligand GOL 2 x GOL
Ligand ZN 1 x ZN
1 modified residue:
Ligand CAS 2 x CAS

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P212121
Unit cell:
a: 57.713Å b: 106.426Å c: 156.724Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.167 0.208
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)
6 other articles

1 mention without citation

Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Jing et al. (2013)