› 5uo4

X-ray diffraction
2Å resolution

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

Released:
DOI: 10.2210/pdb5uo4/pdb
PDB entry 5uo4 coloured by chain, front view.
PDB entry 5uo4 coloured by chain, side view.
PDB entry 5uo4 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-151514 (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
4 bound ligands:
Ligand H4B 2 x H4B
Ligand 8F1 2 x 8F1
Ligand GOL 5 x GOL
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P212121
Unit cell:
a: 52.392Å b: 122.515Å c: 165.197Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.19 0.242
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

12 citation in other articles

Enantioselective Copper-Catalyzed Alkylation of Quinoline N-Oxides with Vinylarenes.
Yu et al. (2017)
11 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)