› 4cu1

X-ray diffraction
1.89Å resolution

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine

Released:
DOI: 10.2210/pdb4cu1/pdb
PDB entry 4cu1 coloured by chain, front view.
PDB entry 4cu1 coloured by chain, side view.
PDB entry 4cu1 coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Nitric oxide synthase inhibitors that interact with both heme propionate and tetrahydrobiopterin show high isoform selectivity.
Kang S, Tang W, Li H, Chreifi G, Martásek P, Roman LJ, Poulos TL, Silverman RB
OpenAccess logo J Med Chem 57 4382-96 (2014)
PMID: 24758147

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-151509 (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 71S 2 x 71S
Ligand ACT 2 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: 57.335Å b: 105.17Å c: 155.044Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.17 0.205
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Nitric oxide synthase inhibitors: a review of patents from 2011 to the present.
Yang et al. (2015)
2 more

1 mention without citation

Nitric oxide synthase inhibitors that interact with both heme propionate and tetrahydrobiopterin show high isoform selectivity.
Kang et al. (2014)