› 6pox

X-ray diffraction
2.2Å resolution

Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine

Released:
DOI: 10.2210/pdb6pox/pdb
PDB entry 6pox coloured by chain, front view.
PDB entry 6pox coloured by chain, side view.
PDB entry 6pox coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Cinelli MA, Reidl CT, Li H, Chreifi G, Poulos TL, Silverman RB
J Med Chem 63 4528-4554 (2020)
PMID: 32302123

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

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
7 bound ligands:
Ligand H4B 4 x H4B
Ligand OSJ 4 x OSJ
Ligand BTB 12 x BTB
Ligand ZN 2 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 BL14-1
Spacegroup: P21
Unit cell:
a: 59.716Å b: 152.572Å c: 108.711Å
α: 90° β: 90.89° γ: 90°
R-values:
R R work R free
0.192 0.189 0.242
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Neuronal Nitric Oxide Synthase and Post-Translational Modifications in the Development of Central Nervous System Diseases: Implications and Regulation.
Maccallini et al. (2023)
3 other articles

1 mention without citation

First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Cinelli et al. (2020)