+Open data
-Basic information
Entry | Database: PDB / ID: 2q38 | ||||||
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Title | Carbonic Anhydrase II in complex with Saccharin at 1.95 Angstrom | ||||||
Components | Carbonic anhydrase 2 | ||||||
Keywords | LYASE / ten stranded twisted beta sheet | ||||||
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 / 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 / extracellular exosome / zinc ion binding / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 1.95 Å | ||||||
Authors | Schulze Wischeler, J. / Heine, A. / Klebe, G. | ||||||
Citation | Journal: Angew.Chem.Int.Ed.Engl. / Year: 2007 Title: Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste. Authors: Kohler, K. / Hillebrecht, A. / Schulze Wischeler, J. / Innocenti, A. / Heine, A. / Supuran, C.T. / Klebe, G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2q38.cif.gz | 71.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2q38.ent.gz | 51.1 KB | Display | PDB format |
PDBx/mmJSON format | 2q38.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/q3/2q38 ftp://data.pdbj.org/pub/pdb/validation_reports/q3/2q38 | HTTPS FTP |
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-Related structure data
Related structure data | 2q1bC 1oq5S 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 , 1 types, 1 molecules A
#1: Protein | Mass: 29289.062 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: from human erythrocytes / Source: (natural) Homo sapiens (human) / References: UniProt: P00918, carbonic anhydrase |
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-Non-polymers , 6 types, 222 molecules
#2: Chemical | ChemComp-ZN / | ||||||
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#3: Chemical | ChemComp-HG / | ||||||
#4: Chemical | #5: Chemical | ChemComp-BEZ / | #6: Chemical | #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: 2.08 Å3/Da / Density % sol: 40.95 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 2.5 M ammonium sulfate, 0.1 M tris hydrochloride, 0.3 M natrium chloride, 0.15 mM p-Chlormercuricbenzoic acid, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 113 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RUH3R / Wavelength: 1.54178 Å |
Detector | Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Jan 25, 2007 / Details: osmic mirrors |
Radiation | Monochromator: focusing mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54178 Å / Relative weight: 1 |
Reflection | Resolution: 1.95→20 Å / Num. all: 16649 / Num. obs: 16649 / % possible obs: 93.2 % / Redundancy: 2.4 % / Biso Wilson estimate: 17.2 Å2 / Rsym value: 0.064 / Net I/σ(I): 13.5 |
Reflection shell | Resolution: 1.95→2 Å / Redundancy: 1.8 % / Mean I/σ(I) obs: 3.4 / Num. unique all: 734 / Rsym value: 0.21 / % possible all: 61.7 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: pdb entry 1OQ5 Resolution: 1.95→20 Å / Num. parameters: 9315 / Num. restraintsaints: 8791 / Cross valid method: FREE R / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber Details: ANISOTROPIC SCALING APPLIED BY THE METHOD OF PARKIN, MOEZZI & HOPE, J.APPL.CRYST.28(1995)53-56
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Refine analyze | Num. disordered residues: 5 / Occupancy sum hydrogen: 1989.62 / Occupancy sum non hydrogen: 2306.08 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.95→20 Å
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Refine LS restraints |
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