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› 3nlj

X-ray diffraction
2.2Å resolution

Structure of neuronal nitric oxide synthase D597N/M336V/Y706A triple mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy] pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine

Released:
DOI: 10.2210/pdb3nlj/pdb
Model geometry
Fit model/data
PDB entry 3nlj coloured by chain, front view.
PDB entry 3nlj coloured by chain, side view.
PDB entry 3nlj coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives.
Ji H, Delker SL, Li H, Martásek P, Roman LJ, Poulos TL, Silverman RB
J Med Chem 53 7804-24 (2010)
PMID: 20958055

Function and Biology Details

Reaction catalysed: 
2 L-arginine + 3 NADPH + 4 O2 + H(+) = 2 L-citrulline + 2 nitric oxide +3 NADP(+) + 4 H2O.
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: 48.69 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
3 bound ligands:
Ligand H4B 2 x H4B
Ligand JRR 2 x JRR
Ligand ACT 2 x ACT
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P212121
Unit cell:
a: 51.802Å b: 111.098Å c: 163.871Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.201 0.268
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

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