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Open data
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Basic information
Entry | Database: PDB / ID: 3t6i | ||||||
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Title | Endothiapepsin in complex with an azepin derivative | ||||||
![]() | Endothiapepsin![]() | ||||||
![]() | HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Koester, H. / Heine, A. / Klebe, G. | ||||||
![]() | ![]() Title: Endothiapepsin in complex with an azepin derivative Authors: Koester, H. / Heine, A. / Diederich, W.E. / Klebe, G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 154.9 KB | Display | ![]() |
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PDB format | ![]() | 119.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1oewS 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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Unit cell |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | ![]() Mass: 33813.855 Da / Num. of mol.: 1 / Source method: isolated from a natural source Source: (natural) ![]() ![]() References: UniProt: P11838, ![]() |
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-Non-polymers , 8 types, 380 molecules ![](data/chem/img/NC8.gif)
![](data/chem/img/NC9.gif)
![](data/chem/img/Z82.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/DMS.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/NC9.gif)
![](data/chem/img/Z82.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/DMS.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-NC8 / ( | ||||
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#3: Chemical | ChemComp-NC9 / ( | ||||
#4: Chemical | ChemComp-Z82 / | ||||
#5: Chemical | ChemComp-GOL / ![]() | ||||
#6: Chemical | ChemComp-SO4 / ![]() | ||||
#7: Chemical | ![]() #8: Chemical | ChemComp-CL / | ![]() #9: Water | ChemComp-HOH / | ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.47 Å3/Da / Density % sol: 50.14 % |
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Crystal grow![]() | Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 0.1M NH4Ac, 0.1M Acetate-Buffer, 26% PEG 4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Aug 15, 2009 / Details: mirrors |
Radiation | Monochromator: Bartels monochromator with dual channel cut crystals (DCCM) in (+--+)geometry Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.32→40 Å / Num. all: 75322 / Num. obs: 75322 / % possible obs: 100 % / Redundancy: 3.5 % / Rsym value: 5.2 / Net I/σ(I): 26 |
Reflection shell | Resolution: 1.32→1.34 Å / Redundancy: 2 % / Mean I/σ(I) obs: 2.8 / Rsym value: 30.5 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB entry 1OEW Resolution: 1.32→29.609 Å / SU ML: 0.12 / σ(F): 1 / Phase error: 12.76 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.38 Å / VDW probe radii: 0.7 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 69.62 Å2 / ksol: 0.439 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters |
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Refinement step | Cycle: LAST / Resolution: 1.32→29.609 Å
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Refine LS restraints |
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LS refinement shell |
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