› 4uh8

X-ray diffraction
2.3Å resolution

Structure of bovine endothelial nitric oxide synthase heme domain in complex with N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3- yl)-N1,N2-dimethylethane-1,2-diamine

Released:
DOI: 10.2210/pdb4uh8/pdb
PDB entry 4uh8 coloured by chain, front view.
PDB entry 4uh8 coloured by chain, side view.
PDB entry 4uh8 coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
2-Aminopyridines with a Truncated Side Chain To Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
Kang S, Li H, Tang W, Martásek P, Roman LJ, Poulos TL, Silverman RB
J Med Chem 58 5548-60 (2015)
PMID: 26120733

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 EXI 2 x EXI
Ligand ACT 2 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: 57.94Å b: 106.32Å c: 156.85Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.164 0.161 0.217
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Nitric oxide synthase and structure-based inhibitor design.
Poulos et al. (2017)
11 other articles

3 mentions without citation

2-Aminopyridines with a Truncated Side Chain To Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
Kang et al. (2015)
2 more