+Open data
-Basic information
Entry | Database: PDB / ID: 1kwq | ||||||
---|---|---|---|---|---|---|---|
Title | HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH INHIBITOR 2000-07 | ||||||
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: 2.6 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 |
|
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 1kwq.cif.gz | 67.2 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb1kwq.ent.gz | 48.4 KB | Display | PDB format |
PDBx/mmJSON format | 1kwq.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1kwq_validation.pdf.gz | 759.9 KB | Display | wwPDB validaton report |
---|---|---|---|---|
Full document | 1kwq_full_validation.pdf.gz | 761.7 KB | Display | |
Data in XML | 1kwq_validation.xml.gz | 13.1 KB | Display | |
Data in CIF | 1kwq_validation.cif.gz | 17.8 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/kw/1kwq ftp://data.pdbj.org/pub/pdb/validation_reports/kw/1kwq | HTTPS FTP |
-Related structure data
-Links
-Assembly
Deposited unit |
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
Unit cell |
|
-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 |
---|---|
#2: Chemical | ChemComp-ZN / |
#3: Chemical | ChemComp-HG / |
#4: Chemical | ChemComp-SG1 / |
#5: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
---|
-Sample preparation
Crystal | Density Matthews: 2.13 Å3/Da / Density % sol: 42.33 % | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Crystal grow | Temperature: 279 K / Method: vapor diffusion, hanging drop / pH: 8 Details: tris, nacl, Ammonium sulfate, MeHgAc, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 279K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 6 ℃ / pH: 8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
|
-Data collection
Diffraction | Mean temperature: 277 K |
---|---|
Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU300 / Wavelength: 1.54218 Å |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Feb 15, 2000 / Details: Yale mirrors |
Radiation | Monochromator: yale mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54218 Å / Relative weight: 1 |
Reflection | Resolution: 2.6→100 Å / Num. obs: 8012 / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Biso Wilson estimate: 31.88 Å2 / Rmerge(I) obs: 0.099 / Net I/σ(I): 6.2 |
Reflection | *PLUS Highest resolution: 2.4 Å / Lowest resolution: 10 Å / % possible obs: 81.3 % |
-Processing
Software |
| ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: FOURIER SYNTHESIS / Resolution: 2.6→29 Å / σ(F): 2 / Stereochemistry target values: engh and huber
| ||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.6→29 Å
| ||||||||||||||||
Refine LS restraints |
| ||||||||||||||||
Refinement | *PLUS Highest resolution: 2.4 Å / Lowest resolution: 10 Å / Rfactor Rfree: 0.283 / Rfactor Rwork: 0.193 | ||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||
Displacement parameters | *PLUS |