+Open data
-Basic information
Entry | Database: PDB / ID: 2q1b | ||||||
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Title | Carbonic Anhydrase II in Complex with Saccharin | ||||||
Components | Carbonic anhydrase 2 | ||||||
Keywords | LYASE / 10-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 / 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 / FOURIER SYNTHESIS / Resolution: 1.7 Å | ||||||
Authors | Klebe, G. / Heine, A. / Koehler, K. | ||||||
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 | 2q1b.cif.gz | 74.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2q1b.ent.gz | 53.1 KB | Display | PDB format |
PDBx/mmJSON format | 2q1b.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/q1/2q1b ftp://data.pdbj.org/pub/pdb/validation_reports/q1/2q1b | HTTPS FTP |
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-Related structure data
Related structure data | 2q38C 1oq5S S: Starting model for refinement C: citing same article (ref.) |
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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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Details | The biological assembly is a monomer |
-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 , 5 types, 290 molecules
#2: Chemical | #3: Chemical | ChemComp-HG / | #4: Chemical | ChemComp-BEZ / | #5: Chemical | ChemComp-LSA / | #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.2 Å3/Da / Density % sol: 43 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 2.6-2.8M ammonium sulfate, 0.1M Tris-HCl, 0.001M chloro-mercury-benzoate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 103 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RUH3R / Wavelength: 1.54178 Å |
Detector | Type: RIGAKU / Detector: IMAGE PLATE |
Radiation | Monochromator: focussing mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54178 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→50 Å / Num. all: 24239 / Num. obs: 24239 / % possible obs: 89.9 % / Redundancy: 2.5 % / Rsym value: 0.041 / Net I/σ(I): 17.2 |
Reflection shell | Resolution: 1.7→1.73 Å / Redundancy: 2.2 % / Mean I/σ(I) obs: 9.1 / Num. unique all: 708 / Rsym value: 0.096 / % possible all: 53.2 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS Starting model: pdb entry 1oq5 Resolution: 1.7→10 Å / Num. parameters: 9664 / Num. restraintsaints: 9067 / Cross valid method: FREE R / σ(F): 0 / Stereochemistry target values: ENGH & HUBER
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Refine analyze | Num. disordered residues: 14 / Occupancy sum hydrogen: 1991 / Occupancy sum non hydrogen: 2348.31 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.7→10 Å
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Refine LS restraints |
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