› 3dqs

X-ray diffraction
2.03Å resolution

Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine

Released:
DOI: 10.2210/pdb3dqs/pdb
PDB entry 3dqs coloured by chain, front view.
PDB entry 3dqs coloured by chain, side view.
PDB entry 3dqs coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
Igarashi J, Li H, Jamal J, Ji H, Fang J, Lawton GR, Silverman RB, Poulos TL
J Med Chem 52 2060-6 (2009)
PMID: 19296678

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-151510 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 416 amino acids
Theoretical weight: 46.85 KDa
Source organism: Bos taurus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29473 (Residues: 67-482; Coverage: 35%)
Gene name: NOS3
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
6 bound ligands:
Ligand CAC 2 x CAC
Ligand ACT 2 x ACT
Ligand ZN 1 x ZN
Ligand H4B 2 x H4B
Ligand JI3 2 x JI3
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P212121
Unit cell:
a: 57.96Å b: 106.84Å c: 156.77Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.197 0.227
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Guanylated diamines, triamines, and polyamines: chemistry and biological properties.
Castagnolo et al. (2011)
1 more

1 mention without citation

Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
Igarashi et al. (2009)