› 3jx1

X-ray diffraction
2Å resolution

Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine

Released:
DOI: 10.2210/pdb3jx1/pdb
PDB entry 3jx1 coloured by chain, front view.
PDB entry 3jx1 coloured by chain, side view.
PDB entry 3jx1 coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
Delker SL, Ji H, Li H, Jamal J, Fang J, Xue F, Silverman RB, Poulos TL
J Am Chem Soc 132 5437-42 (2010)
PMID: 20337441

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-151520 (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
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 JI5 2 x JI5
Ligand ACT 2 x ACT
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P212121
Unit cell:
a: 52.02Å b: 110.884Å c: 164.11Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.178 0.216
Expression system: Escherichia coli

Quick links

Citations

7 review citations

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