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- PDB-5fj3: Structure of bovine endothelial nitric oxide synthase heme domain... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5fj3 | ||||||
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Title | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((4-CHLORO-3-((METHYLAMINO)METHYL) PHENOXY)METHYL)QUINOLIN-2-AMINE in the absence of acetate | ||||||
![]() | NITRIC OXIDE SYNTHASE, ENDOTHELIAL![]() | ||||||
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Function / homology | ![]() cellular response to laminar fluid shear stress / positive regulation of guanylate cyclase activity / negative regulation of leukocyte cell-cell adhesion / nitric-oxide synthase (NADPH) / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Li, H. / Poulos, T.L. | ||||||
![]() | ![]() Title: Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. Authors: Cinelli, M.A. / Li, H. / Pensa, A.V. / Kang, S. / Roman, L.J. / Martasek, P. / 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 | ![]() | 338.7 KB | Display | ![]() |
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PDB format | ![]() | 287.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5ad4C ![]() 5ad5C ![]() 5ad6C ![]() 5ad7C ![]() 5ad8C ![]() 5ad9C ![]() 5adaC ![]() 5adbC ![]() 5adcC ![]() 5addC ![]() 5adeC ![]() 5adfC ![]() 5adgC ![]() 5adiC ![]() 5adjC ![]() 5adkC ![]() 5adlC ![]() 5admC ![]() 5adnC ![]() 5fj2C 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: 49727.012 Da / Num. of mol.: 2 / Fragment: HEME DOMAIN, RESIDUES 40-482 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
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-Non-polymers , 7 types, 247 molecules ![](data/chem/img/HEM.gif)
![](data/chem/img/H4B.gif)
![](data/chem/img/XEB.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/H4B.gif)
![](data/chem/img/XEB.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ![]() #3: Chemical | ![]() #4: Chemical | #5: Chemical | ![]() #6: Chemical | ![]() #7: Chemical | ChemComp-ZN / | #8: Water | ChemComp-HOH / | ![]() |
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-Details
Sequence details | RESIDUE 100 IS FOUND AS AN ARG IN STRUCTURE BUT IS A CYS IN DATABASE |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.45 Å3/Da / Density % sol: 49.8 % Description: OVERALL RMERGE 0.086 RPIM 0.064 CC ONE HALF 0.998 HIGHEST RESOLUTION SHELL RMERGE 1.993 RPIM 1.499 CC ONE HALF 0.295 |
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Crystal grow![]() | pH: 6 Details: 20-22% PEG3350 0.1M CACODYLATE, 140-200 MM MG ACETATE 5 MM TCEP, pH 6.0 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 20, 2015 / Details: MIRRORS |
Radiation | Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.2→50 Å / Num. obs: 49537 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 4.9 % / Biso Wilson estimate: 48.46 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 9 |
Reflection shell | Resolution: 2.2→2.3 Å / Redundancy: 5 % / Rmerge(I) obs: 1.5 / Mean I/σ(I) obs: 0.3 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure![]() Starting model: NONE Resolution: 2.2→62.962 Å / SU ML: 0.36 / σ(F): 0 / Phase error: 28.96 / Stereochemistry target values: ML Details: RESIDUES 110 TO 120 IN CHAIN A AND 111 TO 120 IN CHAIN B ARE DISORDERED.
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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: 2.2→62.962 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | T23: -0.0044 Å2 / Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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