+Open data
-Basic information
Entry | Database: PDB / ID: 1kwr | ||||||
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Title | HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH INHIBITOR 0134-36 | ||||||
Components | Carbonic anhydrase II | ||||||
Keywords | LYASE / ZINC / INHIBITOR | ||||||
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 / zinc ion binding / extracellular exosome / plasma membrane / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / FOURIER SYNTHESIS / Resolution: 2.25 Å | ||||||
Authors | Grueneberg, S. / Stubbs, M.T. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2002 Title: Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation. Authors: Gruneberg, S. / Stubbs, M.T. / Klebe, G. #1: Journal: Angew.Chem.Int.Ed.Engl. / Year: 2001 Title: Subnanomolar Inhibitors from Computer Screening: A Model Study Using Human Carbonic Anhydrase II Authors: Grueneberg, S. / Wendt, B. / Klebe, G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1kwr.cif.gz | 69.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1kwr.ent.gz | 50.2 KB | Display | PDB format |
PDBx/mmJSON format | 1kwr.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1kwr_validation.pdf.gz | 434.2 KB | Display | wwPDB validaton report |
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Full document | 1kwr_full_validation.pdf.gz | 436.6 KB | Display | |
Data in XML | 1kwr_validation.xml.gz | 14.3 KB | Display | |
Data in CIF | 1kwr_validation.cif.gz | 20.4 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/kw/1kwr ftp://data.pdbj.org/pub/pdb/validation_reports/kw/1kwr | HTTPS FTP |
-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 29289.062 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / References: UniProt: P00918, carbonic anhydrase |
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#2: Chemical | ChemComp-ZN / |
#3: Chemical | ChemComp-SG2 / |
#4: 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: 2.11 Å3/Da / Density % sol: 41.6 % | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 279 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: tris, nacl, ammonium sulfate, MeHgAc, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 279K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 6 ℃ / pH: 8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 277 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU300 / Wavelength: 1.5418 |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: May 18, 2000 / Details: yale mirrors |
Radiation | Monochromator: yale mirror / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.25→10 Å |
Reflection | *PLUS Highest resolution: 2.3 Å / Lowest resolution: 10 Å / Num. obs: 10124 / % possible obs: 95.2 % |
-Processing
Refinement | Method to determine structure: FOURIER SYNTHESIS / Resolution: 2.25→10 Å / σ(F): 2 / Stereochemistry target values: engh and huber /
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Refinement step | Cycle: LAST / Resolution: 2.25→10 Å
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Refinement | *PLUS Highest resolution: 2.3 Å / Lowest resolution: 10 Å / Rfactor Rfree: 0.269 / Rfactor Rwork: 0.195 | ||||||||||||
Solvent computation | *PLUS | ||||||||||||
Displacement parameters | *PLUS | ||||||||||||
Refine LS restraints | *PLUS
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