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- PDB-6xk3: Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6xk3 | ||||||
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Title | Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((pyridin-2-ylmethyl)amino)methyl)phenoxy)methyl)quinolin-2-amine | ||||||
![]() | Nitric oxide synthase oxygenase | ||||||
![]() | OXIDOREDUCTASE/Inhibitor / Inhibitor / Nitric Oxide Synthase / OXIDOREDUCTASE / OXIDOREDUCTASE-Inhibitor complex | ||||||
Function / homology | ![]() nitric-oxide synthase (flavodoxin) / nitric-oxide synthase activity / nitric oxide biosynthetic process / heme binding / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Lewis, M.C. / Poulos, T.L. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Selective Anti-MRSA inhibitors targeting Nitric Oxide Synthase Authors: Lewis, M.C. / Poulos, T.L. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 117.9 KB | Display | ![]() |
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PDB format | ![]() | 71.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6xcxC ![]() 6xk4C ![]() 6xk5C ![]() 6xk6C ![]() 6xk7C ![]() 6xk8C ![]() 6xmcC ![]() 4d3jS 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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1 |
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Unit cell |
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Components on special symmetry positions |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 41787.082 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Strain: 168 / Gene: nos, yflM, BSU07630 / Production host: ![]() ![]() References: UniProt: O34453, nitric-oxide synthase (flavodoxin) |
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-Non-polymers , 7 types, 208 molecules ![](data/chem/img/HEM.gif)
![](data/chem/img/POL.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/V4V.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/PEG.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/POL.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/V4V.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/PEG.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-HEM / | ||||||||
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#3: Chemical | ChemComp-POL / | ||||||||
#4: Chemical | #5: Chemical | ChemComp-V4V / | #6: Chemical | ChemComp-CL / | #7: Chemical | ChemComp-PEG / | #8: Water | ChemComp-HOH / | |
-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.91 Å3/Da / Density % sol: 57.74 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 60 mM BisTris and 40mM citric acid pH 7.6 and 20% vol/vol polyethylene glycol (PEG) 3350, and 1% propanol |
-Data collection
Diffraction | Mean temperature: 80 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 19, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.95→38.02 Å / Num. obs: 36086 / % possible obs: 99.23 % / Redundancy: 2 % / Biso Wilson estimate: 30.87 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.03551 / Rpim(I) all: 0.03551 / Rrim(I) all: 0.05022 / Net I/σ(I): 8.35 |
Reflection shell | Resolution: 1.95→2.02 Å / Rmerge(I) obs: 0.2747 / Mean I/σ(I) obs: 1.89 / Num. unique obs: 3566 / CC1/2: 0.922 / Rpim(I) all: 0.2747 / Rrim(I) all: 0.3885 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4D3J Resolution: 1.95→38.02 Å / SU ML: 0.1919 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.4893 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 39.06 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.95→38.02 Å
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Refine LS restraints |
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LS refinement shell |
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