› 6auz

X-ray diffraction
2Å resolution

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine

Released:
DOI: 10.2210/pdb6auz/pdb
PDB entry 6auz coloured by chain, front view.
PDB entry 6auz coloured by chain, side view.
PDB entry 6auz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
Do HT, Wang HY, Li H, Chreifi G, Poulos TL, Silverman RB
J Med Chem 60 9360-9375 (2017)
PMID: 29091437

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-541973 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 421 amino acids
Theoretical weight: 48.78 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29475 (Residues: 302-722; Coverage: 29%)
Gene name: NOS1
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
3 bound ligands:
Ligand H4B 2 x H4B
Ligand W68 2 x W68
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.2
Spacegroup: P212121
Unit cell:
a: 52.28Å b: 122.03Å c: 164.5Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.2 0.243
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 citation in other articles

Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Do et al. (2019)
3 more

1 mention without citation

Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
Do et al. (2017)