› 4d3n

X-ray diffraction
2.13Å resolution

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-((2-(pyridin-2-yl)ethyl)amino)benzonitrile

Released:
DOI: 10.2210/pdb4d3n/pdb
PDB entry 4d3n coloured by chain, front view.
PDB entry 4d3n coloured by chain, side view.
PDB entry 4d3n coloured by chain, top view.
Source organism: Bacillus subtilis
Primary publication:
Structure-based design of bacterial nitric oxide synthase inhibitors.
Holden JK, Kang S, Hollingsworth SA, Li H, Lim N, Chen S, Huang H, Xue F, Tang W, Silverman RB, Poulos TL
J Med Chem 58 994-1004 (2015)
PMID: 25522110

Function and Biology Details

Reaction catalysed: 
(1a) 2 L-arginine + 2 reduced flavodoxin + 2 O(2) = 2 N(omega)-hydroxy-L-arginine + 2 oxidized flavodoxin + 2 H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-128541 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase oxygenase Chain: A
Molecule details ›
Chain: A
Length: 363 amino acids
Theoretical weight: 41.79 KDa
Source organism: Bacillus subtilis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O34453 (Residues: 1-363; Coverage: 100%)
Gene names: BSU07630, nos, yflM
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 1 x HEM
3 bound ligands:
Ligand SK6 1 x SK6
Ligand GOL 3 x GOL
Ligand POL 3 x POL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.1
Spacegroup: P21212
Unit cell:
a: 79.7Å b: 93.537Å c: 62.303Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.155 0.152 0.201
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Secretome of Intestinal Bacilli: A Natural Guard against Pathologies.
Ilinskaya et al. (2017)
1 more