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Yorodumi- PDB-2qoa: Crystal structure of the complex of hcaii with an indane-sulfonam... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2qoa | ||||||
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Title | Crystal structure of the complex of hcaii with an indane-sulfonamide inhibitor | ||||||
Components | Carbonic anhydrase 2 | ||||||
Keywords | LYASE / CARBONIC ANHYDRASE II | ||||||
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 / FOURIER SYNTHESIS / Resolution: 1.6 Å | ||||||
Authors | D'Ambrosio, K. / De Simone, G. | ||||||
Citation | Journal: Chemmedchem / Year: 2007 Title: Carbonic Anhydrase Inhibitors: Binding of Indanesulfonamides to the Human Isoform II. Authors: D'Ambrosio, K. / Masereel, B. / Thiry, A. / Scozzafava, A. / Supuran, C.T. / De Simone, G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2qoa.cif.gz | 75.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2qoa.ent.gz | 54.4 KB | Display | PDB format |
PDBx/mmJSON format | 2qoa.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/qo/2qoa ftp://data.pdbj.org/pub/pdb/validation_reports/qo/2qoa | HTTPS FTP |
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-Related structure data
Related structure data | 2qo8C 1ca2S 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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-Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 29157.863 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: ERYTHROCYTES / Source: (natural) Homo sapiens (human) / References: UniProt: P00918, carbonic anhydrase |
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-Non-polymers , 6 types, 353 molecules
#2: Chemical | ChemComp-ZN / | ||||
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#3: Chemical | ChemComp-CL / | ||||
#4: Chemical | ChemComp-MBO / | ||||
#5: Chemical | #6: Chemical | ChemComp-GOL / | #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: 2.09 Å3/Da / Density % sol: 41.28 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.2 Details: AMMONIUM SULPHATE, SODIUM CHLORIDE, TRIS-HCl, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K, temperature 277.0K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ELETTRA / Beamline: 5.2R / Wavelength: 1.2 Å |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Apr 10, 2006 |
Radiation | Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.2 Å / Relative weight: 1 |
Reflection | Resolution: 1.6→20 Å / Num. obs: 31132 / % possible obs: 97 % / Rsym value: 0.063 / Net I/σ(I): 18 |
Reflection shell | Resolution: 1.6→1.66 Å / Mean I/σ(I) obs: 3.4 / Num. unique all: 2914 / Rsym value: 0.271 / % possible all: 92 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS Starting model: PDB ENTRY 1CA2 Resolution: 1.6→20 Å / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Refinement step | Cycle: LAST / Resolution: 1.6→20 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.6→1.62 Å /
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