› 5uoc

X-ray diffraction
2.2Å resolution

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

Released:
DOI: 10.2210/pdb5uoc/pdb
PDB entry 5uoc coloured by chain, front view.
PDB entry 5uoc coloured by chain, side view.
PDB entry 5uoc 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, 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 H4B 4 x H4B
Ligand 8FD 4 x 8FD
Ligand BTB 11 x BTB
Ligand ZN 4 x ZN
Ligand GOL 2 x GOL
Ligand CL 4 x CL
Ligand GD 4 x GD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 58.961Å b: 153.504Å c: 109.734Å
α: 90° β: 90.62° γ: 90°
R-values:
R R work R free
0.216 0.212 0.288
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

4 mentions without citation

Structural and Functional Basis of the Fidelity of Nucleotide Selection by Flavivirus RNA-Dependent RNA Polymerases.
Selisko et al. (2018)
3 more