› 4v3u

X-ray diffraction
2.3Å resolution

Structure of human nNOS R354A G357D mutant heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl) propan-1-amine

Released:
DOI: 10.2210/pdb4v3u/pdb
PDB entry 4v3u coloured by chain, front view.
PDB entry 4v3u coloured by chain, side view.
PDB entry 4v3u coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel 2,4-disubstituted pyrimidines as potent, selective, and cell-permeable inhibitors of neuronal nitric oxide synthase.
Mukherjee P, Li H, Sevrioukova I, Chreifi G, Martásek P, Roman LJ, Poulos TL, Silverman RB
OpenAccess logo J Med Chem 58 1067-88 (2015)
PMID: 25489882

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 tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151515 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 420 amino acids
Theoretical weight: 48.66 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29475 (Residues: 302-721; Coverage: 29%)
Gene name: NOS1
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
4 bound ligands:
Ligand H4B 4 x H4B
Ligand EG8 4 x EG8
Ligand GOL 5 x GOL
Ligand ZN 2 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.2
Spacegroup: C2
Unit cell:
a: 175.559Å b: 84.63Å c: 167.269Å
α: 90° β: 91.96° γ: 90°
R-values:
R R work R free
0.191 0.189 0.235
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

1 mention without citation

Novel 2,4-disubstituted pyrimidines as potent, selective, and cell-permeable inhibitors of neuronal nitric oxide synthase.
Mukherjee et al. (2015)