› 4cft

X-ray diffraction
1.79Å resolution

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)ethyl)quinolin-2-amine

Released:
DOI: 10.2210/pdb4cft/pdb
PDB entry 4cft coloured by chain, front view.
PDB entry 4cft coloured by chain, side view.
PDB entry 4cft coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Simplified 2-aminoquinoline-based scaffold for potent and selective neuronal nitric oxide synthase inhibition.
Cinelli MA, Li H, Chreifi G, Martásek P, Roman LJ, Poulos TL, Silverman RB
OpenAccess logo J Med Chem 57 1513-30 (2014)
PMID: 24472039

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-541969 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Nitric oxide synthase 3 Chain: A
Molecule details ›
Chain: A
Length: 443 amino acids
Theoretical weight: 49.73 KDa
Source organism: Bos taurus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29473 (Residues: 40-482; Coverage: 37%)
Gene name: NOS3
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:
Nitric oxide synthase 3 Chain: B
Molecule details ›
Chain: B
Length: 443 amino acids
Theoretical weight: 49.62 KDa
Source organism: Bos taurus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29473 (Residues: 40-482; Coverage: 37%)
Gene name: NOS3
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
5 bound ligands:
Ligand H4B 2 x H4B
Ligand M48 2 x M48
Ligand ACT 4 x ACT
Ligand GOL 2 x GOL
Ligand ZN 1 x ZN
1 modified residue:
Ligand CAS 1 x CAS

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.1
Spacegroup: P212121
Unit cell:
a: 57.811Å b: 106.512Å c: 156.948Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.165 0.192
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Nitric oxide synthase and structure-based inhibitor design.
Poulos et al. (2017)
1 more