› 4d2z

X-ray diffraction
1.89Å resolution

Structure of rat neuronal nitric oxide synthase heme domain in complex with (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-YL)pyrimidin-4-YL]ethyl}cyclopropanamine

Released:
DOI: 10.2210/pdb4d2z/pdb
PDB entry 4d2z coloured by chain, front view.
PDB entry 4d2z coloured by chain, side view.
PDB entry 4d2z coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Novel 2,4-disubstituted pyrimidines as potent, selective, and cell-permeable inhibitors of neuronal nitric oxide synthase.
Mukherjee P, Li H, Sevrioukova I, Chreifi G, Martásek P, Roman LJ, Poulos TL, Silverman RB
J Med Chem 58 1067-88 (2015)
PMID: 25489882

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 K9L 2 x K9L
Ligand ACT 2 x ACT
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.1
Spacegroup: P212121
Unit cell:
a: 51.82Å b: 111.32Å c: 164.2Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.178 0.227
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Nitric oxide synthase and structure-based inhibitor design.
Poulos et al. (2017)
1 more