|Entry||Database: PDB / ID: 6ngl|
|Title||Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine|
|Components||Nitric oxide synthase, brain|
|Keywords||oxidoreductase/oxidoreductase inhibitor / nitric oxide synthase inhibitor complex heme enzyme / OXIDOREDUCTASE / oxidoreductase-oxidoreductase inhibitor complex|
|Function / homology|
Function and homology information
Nitric oxide stimulates guanylate cyclase / synaptic signaling by nitric oxide / positive regulation of adenylate cyclase-activating adrenergic receptor signaling pathway involved in heart process / negative regulation of hepatic stellate cell contraction / negative regulation of vasoconstriction / ROS and RNS production in phagocytes / negative regulation of iron ion transmembrane transport / Ion homeostasis / azurophil granule / retrograde trans-synaptic signaling by nitric oxide ...Nitric oxide stimulates guanylate cyclase / synaptic signaling by nitric oxide / positive regulation of adenylate cyclase-activating adrenergic receptor signaling pathway involved in heart process / negative regulation of hepatic stellate cell contraction / negative regulation of vasoconstriction / ROS and RNS production in phagocytes / negative regulation of iron ion transmembrane transport / Ion homeostasis / azurophil granule / retrograde trans-synaptic signaling by nitric oxide / negative regulation of cytosolic calcium ion concentration / response to nitric oxide / positive regulation of sodium ion transmembrane transport / postsynaptic specialization, intracellular component / positive regulation of the force of heart contraction / negative regulation of potassium ion transport / cadmium ion binding / regulation of heart contraction / negative regulation of serotonin uptake / multicellular organismal response to stress / regulation of sodium ion transport / calyx of Held / behavioral response to cocaine / striated muscle contraction / sodium channel regulator activity / peptidyl-cysteine S-nitrosylation / postsynaptic density, intracellular component / negative regulation of calcium ion transport / regulation of neurogenesis / negative regulation of hydrolase activity / negative regulation of insulin secretion / response to vitamin E / xenobiotic catabolic process => GO:0042178 / negative regulation of heart contraction / regulation of sensory perception of pain / nitric-oxide synthase (NADPH) / positive regulation of guanylate cyclase activity / negative regulation of blood pressure / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen / T-tubule / nitric oxide mediated signal transduction / sarcoplasmic reticulum membrane / cellular response to epinephrine stimulus / vesicle membrane / negative regulation of peptidyl-serine phosphorylation / nitric-oxide synthase activity / NADPH binding / arginine catabolic process / response to organonitrogen compound / positive regulation of histone acetylation / response to hormone / sarcoplasmic reticulum / nitric oxide biosynthetic process / response to nicotine / response to peptide hormone / muscle contraction / response to activity / cell periphery / response to nutrient levels / secretory granule / positive regulation of long-term synaptic potentiation / photoreceptor inner segment / sarcolemma / response to organic cyclic compound / response to lead ion / cellular response to growth factor stimulus / Z disc / phosphoprotein binding / female pregnancy / establishment of protein localization / vasodilation / calcium-dependent protein binding / positive regulation of neuron death / cellular response to mechanical stimulus / FMN binding / brain development / scaffold protein binding / flavin adenine dinucleotide binding / response to heat / NADP binding / transmembrane transporter binding / nuclear membrane / positive regulation of peptidyl-serine phosphorylation / response to lipopolysaccharide / ATPase binding / response to estrogen / response to ethanol / mitochondrial outer membrane / negative regulation of neuron apoptotic process / calmodulin binding / dendritic spine / postsynaptic density / response to hypoxia / aging / cytoskeleton / oxidoreductase activity / negative regulation of cell population proliferation / glutamatergic synapse / synapse / membrane raft
Similarity search - Function
Nitric-oxide synthase, eukaryote / Nitric Oxide Synthase; Chain A, domain 1 / Nitric Oxide Synthase;Heme Domain; Chain A, domain 2 / Nitric Oxide Synthase;Heme Domain;Chain A domain 2 / Nitric Oxide Synthase; Chain A, domain 3 / Nitric Oxide Synthase; Chain A, domain 1 / Bovine Endothelial Nitric Oxide Synthase Heme Domain; Chain: A,domain 3 / Nitric oxide synthase, N-terminal domain superfamily / Nitric oxide synthase, N-terminal / Nitric oxide synthase, oxygenase domain ...Nitric-oxide synthase, eukaryote / Nitric Oxide Synthase; Chain A, domain 1 / Nitric Oxide Synthase;Heme Domain; Chain A, domain 2 / Nitric Oxide Synthase;Heme Domain;Chain A domain 2 / Nitric Oxide Synthase; Chain A, domain 3 / Nitric Oxide Synthase; Chain A, domain 1 / Bovine Endothelial Nitric Oxide Synthase Heme Domain; Chain: A,domain 3 / Nitric oxide synthase, N-terminal domain superfamily / Nitric oxide synthase, N-terminal / Nitric oxide synthase, oxygenase domain / Nitric oxide synthase (NOS) signature. / FAD binding domain / Sulfite reductase [NADPH] flavoprotein alpha-component-like, FAD-binding / NADPH-cytochrome p450 reductase, FAD-binding, alpha-helical domain superfamily / Flavodoxin-like / Flavoprotein pyridine nucleotide cytochrome reductase / Flavodoxin / Oxidoreductase FAD/NAD(P)-binding / Oxidoreductase NAD-binding domain / Flavodoxin-like domain profile. / Flavodoxin/nitric oxide synthase / Ferredoxin reductase-type FAD binding domain profile. / FAD-binding domain, ferredoxin reductase-type / Ferredoxin-NADP reductase (FNR), nucleotide-binding domain / Riboflavin synthase-like beta-barrel / PDZ domain / Flavoprotein-like superfamily / PDZ domain profile. / Domain present in PSD-95, Dlg, and ZO-1/2. / PDZ domain / PDZ superfamily / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / 5,6,7,8-TETRAHYDROBIOPTERIN / Chem-KMA / PROTOPORPHYRIN IX CONTAINING FE / Nitric oxide synthase, brain
Similarity search - Component
|Biological species||Rattus norvegicus (Norway rat)|
|Method||X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.83 Å|
|Authors||Li, H. / Poulos, T.L.|
|Funding support|| United States, 1items |
|Citation||Journal: J. Med. Chem. / Year: 2019|
Title: Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Authors: Do, H.T. / Li, H. / Chreifi, G. / Poulos, T.L. / Silverman, R.B.
|Structure viewer||Molecule: |
Downloads & links
A: Nitric oxide synthase, brain
B: Nitric oxide synthase, brain
-Protein , 1 types, 2 molecules A
Mass: 48812.527 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rattus norvegicus (Norway rat) / Gene: Nos1, Bnos / Organ: brain / Plasmid: pCWori / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P29476, nitric-oxide synthase (NADPH)
-Non-polymers , 6 types, 472 molecules
|#2: Chemical||#3: Chemical|
Mass: 241.247 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C9H15N5O3 / Comment: neurotransmitter*YM
|#4: Chemical||#5: Chemical||#6: Chemical|| ChemComp-ZN / ||#7: Water|| ChemComp-HOH / |
|Experiment||Method: X-RAY DIFFRACTION / Number of used crystals: 1|
|Crystal||Density Matthews: 2.48 Å3/Da / Density % sol: 50.4 % / Description: bricks|
|Crystal grow||Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 5.8 |
Details: 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH
|Diffraction||Mean temperature: 100 K / Serial crystal experiment: N|
|Diffraction source||Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 1 Å|
|Detector||Type: ADSC QUANTUM 315 / Detector: CCD / Date: Nov 4, 2017|
|Radiation||Monochromator: graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray|
|Radiation wavelength||Wavelength: 1 Å / Relative weight: 1|
|Reflection||Resolution: 1.83→67 Å / Num. obs: 84788 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 5.6 % / CC1/2: 0.998 / Rmerge(I) obs: 0.084 / Rpim(I) all: 0.057 / Rsym value: 0.084 / Net I/σ(I): 11.2|
|Reflection shell||Resolution: 1.83→1.88 Å / Redundancy: 5.6 % / Rmerge(I) obs: 2.642 / Num. unique obs: 4430 / CC1/2: 0.565 / Rpim(I) all: 1.773 / Rsym value: 2.642 / % possible all: 100|
|Refinement||Method to determine structure: FOURIER SYNTHESIS|
Starting model: 1OM4
Resolution: 1.83→66.134 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 0.02 / Phase error: 31.7
|Solvent computation||Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å|
|Refinement step||Cycle: LAST / Resolution: 1.83→66.134 Å|
|Refine LS restraints|
|LS refinement shell|
|Refinement TLS params.|
Method: refined / Refine-ID: X-RAY DIFFRACTION
|Refinement TLS group|
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