› 8fgm

X-ray diffraction
2.1Å resolution

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine

Released:
DOI: 10.2210/pdb8fgm/pdb
Model geometry
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PDB entry 8fgm coloured by chain, front view.
PDB entry 8fgm coloured by chain, side view.
PDB entry 8fgm coloured by chain, top view.
Source organism: Homo sapiens
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-151514 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 421 amino acids
Theoretical weight: 48.78 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29475 (Residues: 302-722; Coverage: 29%)
Gene name: NOS1
Sequence domains: Nitric oxide synthase, oxygenase domain

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
4 bound ligands:
Ligand H4B 4 x H4B
Ligand XVA 4 x XVA
Ligand GOL 6 x GOL
Ligand ZN 2 x ZN
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SSRL BEAMLINE BL12-2
Spacegroup: P21
Unit cell:
a: 118.09Å b: 52.079Å c: 164.549Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.21 0.206 0.268
Expression system: Escherichia coli BL21(DE3)

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