› 5uoa

X-ray diffraction
2.2Å resolution

Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

Released:
DOI: 10.2210/pdb5uoa/pdb
PDB entry 5uoa coloured by chain, front view.
PDB entry 5uoa coloured by chain, side view.
PDB entry 5uoa coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
Cinelli MA, Li H, Chreifi G, Poulos TL, Silverman RB
J Med Chem 60 3958-3978 (2017)
PMID: 28422508

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
Molecule details ›
Chains: A, B
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 2 x HEM
6 bound ligands:
Ligand 8EY 4 x 8EY
Ligand BTB 8 x BTB
Ligand ZN 3 x ZN
Ligand GOL 1 x GOL
Ligand GD 2 x GD
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL14-1
Spacegroup: P212121
Unit cell:
a: 57.476Å b: 109.662Å c: 154.051Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.226 0.223 0.28
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

11 citation in other articles

Enantioselective Copper-Catalyzed Alkylation of Quinoline N-Oxides with Vinylarenes.
Yu et al. (2017)
10 more

1 mention without citation

Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
Cinelli et al. (2017)