› 8fge

X-ray diffraction
1.89Å resolution

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine dihydrochloride

Released:
DOI: 10.2210/pdb8fge/pdb
PDB entry 8fge coloured by chain, front view.
PDB entry 8fge coloured by chain, side view.
PDB entry 8fge coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Vasu D, Do HT, Li H, Hardy CD, Awasthi A, Poulos TL, Silverman RB
J Med Chem 66 9934-9953 (2023)
PMID: 37433128

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

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 Chain: A
Molecule details ›
Chain: A
Length: 422 amino acids
Theoretical weight: 48.73 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

Ligands and Environments


Cofactor: Ligand HEM 1 x HEM
4 bound ligands:
Ligand H4B 1 x H4B
Ligand XVA 1 x XVA
Ligand ACT 1 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: C2221
Unit cell:
a: 48.953Å b: 113.846Å c: 163.63Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.211 0.209 0.248
Expression system: Escherichia coli BL21(DE3)

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