› 6cif

X-ray diffraction
2.2Å resolution

Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide

Released:
DOI: 10.2210/pdb6cif/pdb
PDB entry 6cif coloured by chain, front view.
PDB entry 6cif coloured by chain, side view.
PDB entry 6cif coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Li H, Evenson RJ, Chreifi G, Silverman RB, Poulos TL
Biochemistry 57 6319-6325 (2018)
PMID: 30335983

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-151512 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 3 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 440 amino acids
Theoretical weight: 49.35 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29474 (Residues: 41-480; Coverage: 37%)
Gene name: NOS3
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
7 bound ligands:
Ligand H4B 4 x H4B
Ligand F2J 4 x F2J
Ligand BTB 11 x BTB
Ligand ZN 2 x ZN
Ligand GOL 2 x GOL
Ligand CL 4 x CL
Ligand GD 4 x GD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 59.789Å b: 152.579Å c: 108.69Å
α: 90° β: 90.81° γ: 90°
R-values:
R R work R free
0.192 0.189 0.246
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Use of Computational Biochemistry for Elucidating Molecular Mechanisms of Nitric Oxide Synthase.
Bignon et al. (2019)
1 other article

1 mention without citation

Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Li et al. (2018)