› 3nlw

X-ray diffraction
2.1Å resolution

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(piperidin-2-yl)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

Released:
DOI: 10.2210/pdb3nlw/pdb
PDB entry 3nlw coloured by chain, front view.
PDB entry 3nlw coloured by chain, side view.
PDB entry 3nlw coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
Xue F, Li H, Delker SL, Fang J, Martásek P, Roman LJ, Poulos TL, Silverman RB
J Am Chem Soc 132 14229-38 (2010)
PMID: 20843082

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-541979 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 422 amino acids
Theoretical weight: 48.81 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29476 (Residues: 297-718; Coverage: 30%)
Gene names: Bnos, Nos1
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
4 bound ligands:
Ligand H4B 2 x H4B
Ligand ACT 2 x ACT
Ligand 3XF 2 x 3XF
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P212121
Unit cell:
a: 52.067Å b: 111.177Å c: 164.267Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.174 0.172 0.207
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Development of nitric oxide synthase inhibitors for neurodegeneration and neuropathic pain.
Mukherjee et al. (2014)
1 more

1 mention without citation

Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
Xue et al. (2010)