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- PDB-5g65: Structure of Bacillus subtilis Nitric Oxide Synthase in complex w... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5g65 | ||||||
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Title | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with quinolin-2-amine | ||||||
![]() | NITRIC OXIDE SYNTHASE OXYGENASE | ||||||
![]() | OXIDOREDUCTASE / NITRIC OXIDE SYNTHASE / INHIBITOR | ||||||
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 | ![]() ![]() ![]() | ||||||
![]() | Holden, J.K. / Poulos, T.L. | ||||||
![]() | ![]() Title: Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Authors: Holden, J.K. / Lewis, M.C. / Cinelli, M.A. / Abdullatif, Z. / Pensa, A.V. / Silverman, R.B. / 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 | ![]() | 169 KB | Display | ![]() |
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PDB format | ![]() | 133.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 885.6 KB | Display | ![]() |
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Full document | ![]() | 887.2 KB | Display | |
Data in XML | ![]() | 16.6 KB | Display | |
Data in CIF | ![]() | 23.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5g66C ![]() 5g67C ![]() 5g68C ![]() 5g69C ![]() 5g6aC ![]() 5g6bC ![]() 5g6cC ![]() 5g6dC ![]() 5g6eC ![]() 5g6fC ![]() 5g6gC ![]() 5g6hC ![]() 5g6iC ![]() 5g6jC ![]() 5g6kC ![]() 5g6lC ![]() 5g6mC ![]() 5g6nC ![]() 5g6oC ![]() 5g6pC ![]() 5g6qC ![]() 4lwaS C: citing same article ( S: Starting model for refinement |
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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 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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-Non-polymers , 6 types, 178 molecules ![](data/chem/img/HEM.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/2AQ.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/PEG.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/2AQ.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/PEG.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-HEM / |
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#3: Chemical | ChemComp-CL / |
#4: Chemical | ChemComp-2AQ / |
#5: Chemical | ChemComp-GOL / |
#6: Chemical | ChemComp-PEG / |
#7: Water | ChemComp-HOH / |
-Details
Sequence details | SURFACE ENTROPY MUTATIONS E25A, E26A, AND E316A INTRODUCED |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.84 Å3/Da / Density % sol: 56.63 % / Description: NONE |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.6 Details: 60 MM BIS-TRIS METHANE, 40 MM CITRIC ACID, 20% PEG3350, 1.9% 1-PROPANOL, PH 7.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 20, 2015 / Details: MIRRORS |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.127 Å / Relative weight: 1 |
Reflection | Resolution: 2.03→37.67 Å / Num. obs: 31312 / % possible obs: 99.4 % / Observed criterion σ(I): -3 / Redundancy: 3.9 % / Biso Wilson estimate: 18.02 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 12.8 |
Reflection shell | Resolution: 2.03→2.08 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 3.2 / % possible all: 99.4 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 4LWA Resolution: 2.03→34.125 Å / SU ML: 0.12 / σ(F): 1.36 / Phase error: 21.53 / Stereochemistry target values: ML Details: RAW DATA WAS FURTHER SCALED USING THE DIFFRACTION ANISOTROPY SERVER (UCLA)
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.03→34.125 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: 5.5417 Å / Origin y: 19.7038 Å / Origin z: 22.5058 Å
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Refinement TLS group | Selection details: ALL |