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- PDB-6nh3: Structure of human endothelial nitric oxide synthase heme domain ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6nh3 | ||||||
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Title | Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | ||||||
![]() | Endothelial nitric oxide synthase splice variant eNOS13A | ||||||
![]() | OXIDOREDUCTASE/OXIDOREDUCTASE inhibitor / nitric oxide synthase inhibitor complex heme enzyme / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex | ||||||
Function / homology | ![]() regulation of the force of heart contraction by chemical signal / NOSIP mediated eNOS trafficking / NOSTRIN mediated eNOS trafficking / negative regulation of muscle hyperplasia / regulation of nervous system process / smooth muscle hyperplasia / response to fluid shear stress / ovulation from ovarian follicle / pulmonary valve morphogenesis / negative regulation of biomineral tissue development ...regulation of the force of heart contraction by chemical signal / NOSIP mediated eNOS trafficking / NOSTRIN mediated eNOS trafficking / negative regulation of muscle hyperplasia / regulation of nervous system process / smooth muscle hyperplasia / response to fluid shear stress / ovulation from ovarian follicle / pulmonary valve morphogenesis / negative regulation of biomineral tissue development / positive regulation of guanylate cyclase activity / Nitric oxide stimulates guanylate cyclase / regulation of systemic arterial blood pressure by endothelin / ROS and RNS production in phagocytes / tetrahydrobiopterin binding / aortic valve morphogenesis / arginine binding / endocardial cushion morphogenesis / ventricular septum morphogenesis / positive regulation of Notch signaling pathway / cadmium ion binding / negative regulation of potassium ion transport / negative regulation of calcium ion transport / actin monomer binding / negative regulation of platelet activation / endothelial cell migration / nitric-oxide synthase (NADPH) / positive regulation of blood vessel endothelial cell migration / blood vessel remodeling / nitric oxide mediated signal transduction / nitric-oxide synthase activity / eNOS activation / arginine catabolic process / negative regulation of extrinsic apoptotic signaling pathway via death domain receptors / regulation of sodium ion transport / Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation / lipopolysaccharide-mediated signaling pathway / homeostasis of number of cells within a tissue / nitric oxide biosynthetic process / negative regulation of blood pressure / removal of superoxide radicals / blood vessel diameter maintenance / VEGFR2 mediated vascular permeability / response to hormone / cell redox homeostasis / mitochondrion organization / caveola / establishment of localization in cell / negative regulation of smooth muscle cell proliferation / lung development / potassium ion transport / regulation of blood pressure / vasodilation / positive regulation of angiogenesis / calcium ion transport / endocytic vesicle membrane / FMN binding / NADP binding / flavin adenine dinucleotide binding / response to heat / scaffold protein binding / angiogenesis / in utero embryonic development / response to lipopolysaccharide / Extra-nuclear estrogen signaling / cytoskeleton / calmodulin binding / negative regulation of cell population proliferation / Golgi membrane / heme binding / positive regulation of gene expression / Golgi apparatus / nucleus / metal ion binding / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Chreifi, G. / Li, H. / Poulos, T.L. | ||||||
Funding support | ![]()
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![]() | ![]() 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. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 707 KB | Display | ![]() |
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PDB format | ![]() | 585.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6ng1C ![]() 6ng2C ![]() 6ng4C ![]() 6ng5C ![]() 6ng6C ![]() 6ng7C ![]() 6ng8C ![]() 6ngaC ![]() 6ngbC ![]() 6ngcC ![]() 6ngdC ![]() 6ngeC ![]() 6ngfC ![]() 6nghC ![]() 6ngiC ![]() 6ngjC ![]() 6ngkC ![]() 6nglC ![]() 6ngmC ![]() 6ngnC ![]() 6ngpC ![]() 6ngqC ![]() 6ngrC ![]() 6ngsC ![]() 6ngtC ![]() 6nguC ![]() 6ngvC ![]() 6ngwC ![]() 6ngxC ![]() 6ngyC ![]() 6ngzC ![]() 6nh0C ![]() 6nh1C ![]() 6nh2C ![]() 6nh4C ![]() 6nh5C ![]() 6nh6C ![]() 6nh7C ![]() 6nh8C ![]() 6nhbC ![]() 6nhcC ![]() 6nhdC ![]() 6nheC ![]() 6nhfC ![]() 4dipS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
-Protein , 1 types, 4 molecules ABCD
#1: Protein | Mass: 49345.770 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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-Non-polymers , 8 types, 624 molecules ![](data/chem/img/HEM.gif)
![](data/chem/img/KL4.gif)
![](data/chem/img/BTB.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/GD.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/KL4.gif)
![](data/chem/img/BTB.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/GD.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-HEM / #3: Chemical | ChemComp-KL4 / #4: Chemical | ChemComp-BTB / #5: Chemical | ChemComp-ZN / #6: Chemical | #7: Chemical | ChemComp-CL / #8: Chemical | ChemComp-GD / #9: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.69 Å3/Da / Density % sol: 54.3 % / Description: rods |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 300K / Detector: PIXEL / Date: May 28, 2017 / Details: mirrors |
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: 2.01→90 Å / Num. obs: 129352 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 5.6 % / CC1/2: 0.994 / Rmerge(I) obs: 0.175 / Rpim(I) all: 0.122 / Rsym value: 0.175 / Net I/σ(I): 6.2 |
Reflection shell | Resolution: 2.01→2.06 Å / Redundancy: 5.7 % / Rmerge(I) obs: 3.021 / Mean I/σ(I) obs: 0.8 / Num. unique obs: 6454 / CC1/2: 0.333 / Rpim(I) all: 2.052 / Rsym value: 3.021 / % possible all: 99.9 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4DIP Resolution: 2.01→88.868 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 31
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.01→88.868 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: 83.9069 Å / Origin y: -2.0249 Å / Origin z: -191.0088 Å
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Refinement TLS group | Selection details: all |