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- PDB-6pnc: Structure of human neuronal nitric oxide synthase R354A/G357D mut... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6pnc | ||||||
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Title | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | ||||||
![]() | Nitric oxide synthase, brain![]() | ||||||
![]() | OXIDOREDUCTASE/Inhibitor / nitric oxide synthase inhibitor / heme enzyme / ![]() | ||||||
Function / homology | ![]() positive regulation of membrane repolarization during ventricular cardiac muscle cell action potential / negative regulation of calcium ion transport into cytosol / Nitric oxide stimulates guanylate cyclase / myoblast fusion / ROS and RNS production in phagocytes / negative regulation of hydrolase activity / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Li, H. / Poulos, T.L. | ||||||
Funding support | ![]()
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![]() | ![]() Title: First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. Authors: Cinelli, M.A. / Reidl, C.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 | ![]() | 372 KB | Display | ![]() |
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PDB format | ![]() | 302.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6pmvC ![]() 6pmwC ![]() 6pmxC ![]() 6pmyC ![]() 6pmzC ![]() 6pn0C ![]() 6pn1C ![]() 6pn2C ![]() 6pn3C ![]() 6pn4C ![]() 6pn5C ![]() 6pn6C ![]() 6pn7C ![]() 6pn8C ![]() 6pn9C ![]() 6pnaC ![]() 6pnbC ![]() 6pndC ![]() 6pneC ![]() 6pnfC ![]() 6pngC ![]() 6pnhC ![]() 6po5C ![]() 6po7C ![]() 6po8C ![]() 6po9C ![]() 6poaC ![]() 6pobC ![]() 6pocC ![]() 6potC ![]() 6pouC ![]() 6povC ![]() 6powC ![]() 6poxC ![]() 6poyC ![]() 6pozC ![]() 6pp0C ![]() 6pp1C ![]() 6pp2C ![]() 6pp3C ![]() 6pp4C ![]() 4uh5S 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, 2 molecules AB
#1: Protein | ![]() Mass: 48784.496 Da / Num. of mol.: 2 / Mutation: R354A, G357D Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
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-Non-polymers , 5 types, 576 molecules ![](data/chem/img/HEM.gif)
![](data/chem/img/H4B.gif)
![](data/chem/img/OUG.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/H4B.gif)
![](data/chem/img/OUG.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ![]() #3: Chemical | ![]() #4: Chemical | #5: Chemical | ChemComp-ZN / | #6: Water | ChemComp-HOH / | ![]() |
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-Details
Has ligand of interest | N |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.74 Å3/Da / Density % sol: 55.2 % / Description: plates |
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Crystal grow![]() | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.2 Details: 8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 14, 2016 / Details: mirrors |
Radiation | Monochromator: DOUBLE CRYSTAL SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.15→60 Å / Num. obs: 57805 / % possible obs: 98.4 % / Observed criterion σ(I): -3 / Redundancy: 3.6 % / CC1/2: 0.988 / Rmerge(I) obs: 0.13 / Rpim(I) all: 0.118 / Rsym value: 0.13 / Net I/σ(I): 5.7 |
Reflection shell | Resolution: 2.15→2.24 Å / Redundancy: 3.4 % / Rmerge(I) obs: 1.581 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 4237 / CC1/2: 0.498 / Rpim(I) all: 1.448 / Rsym value: 1.581 / % possible all: 93.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 4UH5 Resolution: 2.15→50.191 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 0.01 / Phase error: 26.22
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.15→50.191 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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