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Yorodumi- PDB-6hr3: Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide -
+Open data
-Basic information
Entry | Database: PDB / ID: 6hr3 | ||||||
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Title | Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | ||||||
Components | Carbonic anhydrase 2 | ||||||
Keywords | LYASE / Inhibitor / Complex / CO2-conversion | ||||||
Function / homology | Function and homology information 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 / regulation of intracellular pH / morphogenesis of an epithelium / 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 / extracellular exosome / zinc ion binding / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.02 Å | ||||||
Authors | Gloeckner, S. / Heine, A. / Klebe, G. | ||||||
Citation | Journal: Acs Chem.Biol. / Year: 2020 Title: Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Authors: Glockner, S. / Ngo, K. / Sager, C.P. / Hufner-Wulsdorf, T. / Heine, A. / Klebe, G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6hr3.cif.gz | 177.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6hr3.ent.gz | 142.1 KB | Display | PDB format |
PDBx/mmJSON format | 6hr3.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/hr/6hr3 ftp://data.pdbj.org/pub/pdb/validation_reports/hr/6hr3 | HTTPS FTP |
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-Related structure data
Related structure data | 6gdcC 6gm9C 6hqxC 6hxdC 6i0wC 6i1uC 6i2fC 6i3eC 6sbhC 3ks3S C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
-Protein / Sugars , 2 types, 2 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.) Homo sapiens (human) / Gene: CA2 / Plasmid: pGEX-4T1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Codon Plus / References: UniProt: P00918, carbonic anhydrase |
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#3: Sugar | ChemComp-BGC / |
-Non-polymers , 5 types, 247 molecules
#2: Chemical | ChemComp-ZN / |
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#4: Chemical | ChemComp-MBO / |
#5: Chemical | ChemComp-HG / |
#6: Chemical | ChemComp-4JE / |
#7: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.06 Å3/Da / Density % sol: 40.37 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.8 Details: Ammoniumsulfate 2.70 M, pH = 7.8, saturated with para-Chloromercuribenzoic acid. |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 12, 2017 / Details: Sagitally bended Si111-crystal |
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: 1.02→41.519 Å / Num. obs: 121413 / % possible obs: 98.2 % / Observed criterion σ(I): 2 / Redundancy: 3.63 % / Biso Wilson estimate: 9.749 Å2 / CC1/2: 0.999 / Rsym value: 0.049 / Net I/σ(I): 11.6 |
Reflection shell | Resolution: 1.02→1.08 Å / Redundancy: 3.48 % / Mean I/σ(I) obs: 1.95 / Num. unique obs: 19412 / CC1/2: 0.784 / Rsym value: 0.462 / % possible all: 97.5 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3KS3 Resolution: 1.02→34.981 Å / SU ML: 0.08 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 12.03
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.02→34.981 Å
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Refine LS restraints |
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LS refinement shell |
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