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- PDB-7lae: CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7lae | ||||||
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Title | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-4 | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Khan, J.A. | ||||||
![]() | ![]() Title: Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO). Authors: Hu, C.H. / Neissel Valente, M.W. / Halpern, O.S. / Jusuf, S. / Khan, J.A. / Locke, G.A. / Duke, G.J. / Liu, X. / Duclos, F.J. / Wexler, R.R. / Kick, E.K. / Smallheer, J.M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 243.7 KB | Display | ![]() |
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PDB format | ![]() | 192.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 7lagC ![]() 7lalC ![]() 7lanC ![]() 6wy7S 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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2 | ![]()
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Unit cell |
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Components
-Protein , 2 types, 4 molecules ADBE
#1: Protein | ![]() Mass: 11974.420 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: Blood Neutrophill / Source: (natural) ![]() ![]() ![]() #2: Protein | Mass: 53218.188 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) ![]() ![]() ![]() |
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-Sugars , 5 types, 16 molecules ![](data/chem/img/NAG.gif)
![](data/chem/img/FUC.gif)
![](data/chem/img/BMA.gif)
![](data/chem/img/MAN.gif)
![](data/chem/img/FUC.gif)
![](data/chem/img/BMA.gif)
![](data/chem/img/MAN.gif)
#3: Polysaccharide | ![]() Source method: isolated from a genetically manipulated source #6: Sugar | ChemComp-NAG / ![]() #7: Sugar | ![]() #8: Sugar | ![]() #9: Sugar | ChemComp-MAN / ![]() |
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-Non-polymers , 5 types, 12 molecules ![](data/chem/img/CL.gif)
![](data/chem/img/HEM.gif)
![](data/chem/img/CA.gif)
![](data/chem/img/XRV.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/HEM.gif)
![](data/chem/img/CA.gif)
![](data/chem/img/XRV.gif)
![](data/chem/img/HOH.gif)
#4: Chemical | ![]() #5: Chemical | ![]() #10: Chemical | #11: Chemical | #12: Water | ChemComp-HOH / | ![]() |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.62 Å3/Da / Density % sol: 53.03 % |
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Crystal grow![]() | Temperature: 296 K / Method: vapor diffusion, hanging drop Details: 0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen PH range: 7.5? |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 4, 2011 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.97→48.8 Å / Num. obs: 29502 / % possible obs: 100 % / Redundancy: 12.9 % / Biso Wilson estimate: 80 Å2 / Rmerge(I) obs: 0.076 / Net I/σ(I): 29.6 |
Reflection shell | Resolution: 2.97→3.13 Å / Redundancy: 13.1 % / Rmerge(I) obs: 0.537 / Mean I/σ(I) obs: 4.9 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 6WY7 Resolution: 2.97→37.28 Å / Cor.coef. Fo:Fc: 0.9025 / Cor.coef. Fo:Fc free: 0.8463 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.435
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Displacement parameters | Biso max: 149.23 Å2 / Biso mean: 68.24 Å2 / Biso min: 21.16 Å2
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Refine analyze | Luzzati coordinate error obs: 0.403 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.97→37.28 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.97→3.07 Å / Rfactor Rfree error: 0 / Total num. of bins used: 15
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