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Open data
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Basic information
Entry | Database: PDB / ID: 6say | ||||||
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Title | Human Carbonic Anhydrase II in complex with fragment. | ||||||
![]() | Carbonic anhydrase 2![]() | ||||||
![]() | ![]() ![]() | ||||||
Function / homology | ![]() positive regulation of cellular pH reduction / positive regulation of dipeptide transmembrane transport / regulation of monoatomic anion transport / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Gloeckner, S. / Heine, A. / Klebe, G. | ||||||
![]() | ![]() Title: A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Authors: Glockner, S. / Heine, A. / 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 | ![]() | 252.2 KB | Display | ![]() |
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PDB format | ![]() | 171.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5m78C ![]() 6rm1C ![]() 6rmpC ![]() 6s9zC ![]() 6sacC ![]() 6sasC ![]() 6sb7C ![]() 6sdjC ![]() 3ks3S 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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Unit cell |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | ![]() Mass: 29806.588 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: The first 5 amino acids (GSPEF) are remnants of an expression tag. Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
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-Non-polymers , 6 types, 227 molecules ![](data/chem/img/ZN.gif)
![](data/chem/img/HG.gif)
![](data/chem/img/BE7.gif)
![](data/chem/img/DMS.gif)
![](data/chem/img/L3Q.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/HG.gif)
![](data/chem/img/BE7.gif)
![](data/chem/img/DMS.gif)
![](data/chem/img/L3Q.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-ZN / | ||||||||
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#3: Chemical | ![]() #4: Chemical | ChemComp-BE7 / ( | ![]() #5: Chemical | ChemComp-DMS / | ![]() #6: Chemical | ChemComp-L3Q / ( | #7: 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: 2.13 Å3/Da / Density % sol: 42.23 % |
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Crystal grow![]() | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.8 Details: Ammonium sulfate 2.7 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid |
-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: Oct 14, 2016 |
Radiation | Monochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 0.95→41.508 Å / Num. obs: 146380 / % possible obs: 96.5 % / Redundancy: 3.52 % / Biso Wilson estimate: 7.92 Å2 / CC1/2: 0.999 / Rsym value: 0.052 / Net I/σ(I): 11.39 |
Reflection shell | Resolution: 0.95→1.01 Å / Redundancy: 2.95 % / Mean I/σ(I) obs: 1.97 / Num. unique obs: 21821 / CC1/2: 0.795 / Rsym value: 0.399 / % possible all: 89.1 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 3KS3 Resolution: 0.95→34.93 Å / SU ML: 0.0786 / Cross valid method: FREE R-VALUE / σ(F): 1.39 / Phase error: 11.1664
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 11.44 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 0.95→34.93 Å
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Refine LS restraints |
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LS refinement shell |
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