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Yorodumi- PDB-2w3n: Structure and inhibition of the CO2-sensing carbonic anhydrase Ca... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2w3n | ||||||
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Title | Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans | ||||||
Components | CARBONIC ANHYDRASE 2 | ||||||
Keywords | LYASE / BETA-CLASS CARBONIC ANHYDRASE / INHIBITION / SULFONAMIDE / CRYPTOCOCCUS NEOFORMANS | ||||||
Function / homology | Function and homology information cellular response to carbon dioxide / carbon utilization / carbonic anhydrase / carbonate dehydratase activity / cellular response to oxidative stress / zinc ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | CRYPTOCOCCUS NEOFORMANS (fungus) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.05 Å | ||||||
Authors | Schlicker, C. / Hall, R.A. / Vullo, D. / Middelhaufe, S. / Gertz, M. / Supuran, C.T. / Muehlschlegel, F.A. / Steegborn, C. | ||||||
Citation | Journal: J. Mol. Biol. / Year: 2009 Title: Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans. Authors: Schlicker, C. / Hall, R.A. / Vullo, D. / Middelhaufe, S. / Gertz, M. / Supuran, C.T. / Muhlschlegel, F.A. / Steegborn, C. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2w3n.cif.gz | 144.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2w3n.ent.gz | 113.8 KB | Display | PDB format |
PDBx/mmJSON format | 2w3n.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 2w3n_validation.pdf.gz | 464.4 KB | Display | wwPDB validaton report |
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Full document | 2w3n_full_validation.pdf.gz | 473.4 KB | Display | |
Data in XML | 2w3n_validation.xml.gz | 26.9 KB | Display | |
Data in CIF | 2w3n_validation.cif.gz | 37.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/w3/2w3n ftp://data.pdbj.org/pub/pdb/validation_reports/w3/2w3n | HTTPS FTP |
-Related structure data
Related structure data | 2w3qC 1t75S 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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2 |
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Unit cell |
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Components on special symmetry positions |
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-Components
#1: Protein | Mass: 26631.186 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) CRYPTOCOCCUS NEOFORMANS (fungus) / Variant: GRUBII / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): ROSETTA / References: UniProt: Q3I4V7, carbonic anhydrase #2: Chemical | #3: Chemical | #4: Chemical | ChemComp-GOL / | #5: 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: 2.35 Å3/Da / Density % sol: 47.66 % / Description: NONE |
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Crystal grow | Details: 24% PEG3350, 0.2 M AMMONIUM ACETATE, 0.01 M MAGNESIUM ACETATE, 0.05M SODIUM CACODYLATE PH 6.6 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.9789 |
Detector | Type: MARRESEARCH / Detector: CCD |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9789 Å / Relative weight: 1 |
Reflection | Resolution: 2.05→46.8 Å / Num. obs: 46398 / % possible obs: 98.5 % / Observed criterion σ(I): 3.01 / Redundancy: 1 % / Rmerge(I) obs: 0.13 |
Reflection shell | Resolution: 2.05→2.15 Å / Redundancy: 1 % / Rmerge(I) obs: 0.491 / Mean I/σ(I) obs: 3.01 / % possible all: 97.1 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1T75 Resolution: 2.05→79.56 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.931 / SU B: 4.487 / SU ML: 0.122 / Cross valid method: THROUGHOUT / ESU R: 0.192 / ESU R Free: 0.17 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 33.694 Å2
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Refinement step | Cycle: LAST / Resolution: 2.05→79.56 Å
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Refine LS restraints |
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