› 4d3v

X-ray diffraction
1.88Å resolution

Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

Released:
DOI: 10.2210/pdb4d3v/pdb
PDB entry 4d3v coloured by chain, front view.
PDB entry 4d3v coloured by chain, side view.
PDB entry 4d3v coloured by chain, top view.
Source organism: Bacillus subtilis subsp. subtilis str. 168
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: 366 amino acids
Theoretical weight: 42.06 KDa
Source organism: Bacillus subtilis subsp. subtilis str. 168
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
4 bound ligands:
Ligand CL 1 x CL
Ligand RFQ 1 x RFQ
Ligand POL 3 x POL
Ligand GOL 3 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.2
Spacegroup: P21212
Unit cell:
a: 80.55Å b: 94.943Å c: 62.133Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.174 0.172 0.209
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

1 mention without citation

Synthesis, DFT investigations, antioxidant, antibacterial activity and SAR-study of novel thiophene-2-carboxamide derivatives.
Metwally et al. (2023)