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- PDB-6rsz: Human Carbonic Anhydrase II in complex with fluorinated benzenesu... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6rsz | ||||||
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Title | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | ||||||
![]() | Carbonic anhydrase 2 | ||||||
![]() | LYASE / Inhibitor / complex / CO2 conversion | ||||||
Function / homology | ![]() positive regulation of cellular pH reduction / positive regulation of dipeptide transmembrane transport / regulation of monoatomic anion transport / secretion / cyanamide hydratase / cyanamide hydratase activity / arylesterase activity / regulation of chloride transport / Reversible hydration of carbon dioxide / angiotensin-activated signaling pathway ...positive regulation of cellular pH reduction / positive regulation of dipeptide transmembrane transport / regulation of monoatomic anion transport / secretion / cyanamide hydratase / cyanamide hydratase activity / arylesterase activity / regulation of chloride transport / Reversible hydration of carbon dioxide / angiotensin-activated signaling pathway / positive regulation of synaptic transmission, GABAergic / morphogenesis of an epithelium / regulation of intracellular pH / carbonic anhydrase / carbonate dehydratase activity / carbon dioxide transport / Erythrocytes take up oxygen and release carbon dioxide / Erythrocytes take up carbon dioxide and release oxygen / neuron cellular homeostasis / one-carbon metabolic process / apical part of cell / myelin sheath / zinc ion binding / extracellular exosome / plasma membrane / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Gloeckner, S. / Ngo, K. / Heine, A. / Klebe, G. | ||||||
![]() | ![]() Title: The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Authors: Glockner, S. / Ngo, K. / Wagner, B. / 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 | ![]() | 177.3 KB | Display | ![]() |
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PDB format | ![]() | 141.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 809.6 KB | Display | ![]() |
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Full document | ![]() | 809.5 KB | Display | |
Data in XML | ![]() | 14.1 KB | Display | |
Data in CIF | ![]() | 21.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6rh4C ![]() 6ritC ![]() 6rjjC ![]() 6rknC ![]() 6rl9C ![]() 6rnpC ![]() 6robC ![]() 6roeC ![]() 6rqiC ![]() 6rrgC ![]() 6rriC ![]() 6rs5C ![]() 6s9gC ![]() 6sd7C ![]() 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 / Sugars , 2 types, 2 molecules A![](data/chem/img/BGC.gif)
![](data/chem/img/BGC.gif)
#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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#5: Sugar | ChemComp-BGC / |
-Non-polymers , 5 types, 258 molecules ![](data/chem/img/ZN.gif)
![](data/chem/img/HG.gif)
![](data/chem/img/BE7.gif)
![](data/chem/img/KJ5.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/HG.gif)
![](data/chem/img/BE7.gif)
![](data/chem/img/KJ5.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-ZN / |
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#3: Chemical | ChemComp-HG / |
#4: Chemical | ChemComp-BE7 / ( |
#6: Chemical | ChemComp-KJ5 / |
#7: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.06 Å3/Da / Density % sol: 39.99 % |
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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 PILATUS3 S 2M / Detector: PIXEL / Date: May 3, 2017 |
Radiation | Monochromator: Si(111)-double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 1.089→41.445 Å / Num. obs: 96745 / % possible obs: 95.9 % / Redundancy: 3.69 % / Biso Wilson estimate: 8.9 Å2 / CC1/2: 0.999 / Rsym value: 0.035 / Net I/σ(I): 20.88 |
Reflection shell | Resolution: 1.09→1.16 Å / Redundancy: 3.82 % / Mean I/σ(I) obs: 9.31 / Num. unique obs: 14752 / CC1/2: 0.99 / Rsym value: 0.098 / % possible all: 91 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3KS3 Resolution: 1.089→23.268 Å / SU ML: 0.06 / Cross valid method: FREE R-VALUE / σ(F): 1.44 / Phase error: 9.89
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.089→23.268 Å
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Refine LS restraints |
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LS refinement shell |
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