› 4ctr

X-ray diffraction
2.2Å resolution

Structure of rat neuronal nitric oxide synthase heme domain in complex with 2-(6-Amino-4-methylpyridin-2-yl)-1-(3-(2-(6-amino-4- methylpyridin-2-yl)ethyl )phenyl)ethan-1-ol

Released:
DOI: 10.2210/pdb4ctr/pdb
PDB entry 4ctr coloured by chain, front view.
PDB entry 4ctr coloured by chain, side view.
PDB entry 4ctr coloured by chain, top view.
Source organism: Rattus norvegicus
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:
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 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 S20 2 x S20
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 BL7-1
Spacegroup: P212121
Unit cell:
a: 51.547Å b: 111.422Å c: 164.309Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.198 0.262
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Nitric oxide synthase inhibitors: a review of patents from 2011 to the present.
Yang et al. (2015)
1 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)