› 6av6

X-ray diffraction
2.08Å resolution

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

Released:
DOI: 10.2210/pdb6av6/pdb
PDB entry 6av6 coloured by chain, front view.
PDB entry 6av6 coloured by chain, side view.
PDB entry 6av6 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-151512 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 3 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 440 amino acids
Theoretical weight: 49.35 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29474 (Residues: 41-480; Coverage: 37%)
Gene name: NOS3
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
7 bound ligands:
Ligand W68 4 x W68
Ligand BTB 9 x BTB
Ligand ZN 2 x ZN
Ligand GOL 2 x GOL
Ligand CL 4 x CL
Ligand GD 4 x GD
Ligand H4B 4 x H4B
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 59.643Å b: 152.78Å c: 108.882Å
α: 90° β: 90.78° γ: 90°
R-values:
R R work R free
0.196 0.194 0.239
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