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Yorodumi- PDB-3dcc: Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpo... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3dcc | ||||||
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Title | Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties | ||||||
Components | Carbonic anhydrase 2 | ||||||
Keywords | LYASE / Carbonic anhydrase II complex / CAIX mimic inhibitors / Acetylation / Cytoplasm / Disease mutation / Metal-binding / Polymorphism / Zinc | ||||||
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 / regulation of chloride transport / arylesterase activity / 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 / regulation of chloride transport / arylesterase activity / 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 / extracellular exosome / zinc ion binding / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / AB INITIO / Resolution: 1.6 Å | ||||||
Authors | Genis, C. / Sippel, K.H. / Case, N. / Govindasamy, L. / Agbandje-Mckenna, M. / Mckenna, R. | ||||||
Citation | Journal: Biochemistry / Year: 2009 Title: Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties Authors: Genis, C. / Sippel, K.H. / Case, N. / Cao, W. / Avvaru, B.S. / Tartaglia, L.J. / Govindasamy, L. / Tu, C. / Agbandje-McKenna, M. / Silverman, D.N. / Rosser, C.J. / McKenna, R. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3dcc.cif.gz | 71.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3dcc.ent.gz | 50.8 KB | Display | PDB format |
PDBx/mmJSON format | 3dcc.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 3dcc_validation.pdf.gz | 761.5 KB | Display | wwPDB validaton report |
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Full document | 3dcc_full_validation.pdf.gz | 764.5 KB | Display | |
Data in XML | 3dcc_validation.xml.gz | 14 KB | Display | |
Data in CIF | 3dcc_validation.cif.gz | 19.8 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/dc/3dcc ftp://data.pdbj.org/pub/pdb/validation_reports/dc/3dcc | HTTPS FTP |
-Related structure data
Related structure data | 3d8wC 3d9zC 3dazC 3dbuC 3dc3C 3dc9C 3dcsC 3dcwC 3dd0C 1mooS C: citing same article (ref.) S: Starting model for refinement |
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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
#1: Protein | Mass: 29319.086 Da / Num. of mol.: 1 / Mutation: A65S,N67Q Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CA2 / Production host: Escherichia coli (E. coli) / References: UniProt: P00918, carbonic anhydrase |
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#2: Chemical | ChemComp-ZN / |
#3: Chemical | ChemComp-D9Z / |
#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: 2.16 Å3/Da / Density % sol: 43.18 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 9 Details: 1.3M sodium citrate, 100mM Tris-HCl, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.54178 Å |
Detector | Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Apr 1, 2008 / Details: osmic mirrors |
Radiation | Monochromator: graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54178 Å / Relative weight: 1 |
Reflection | Resolution: 1.6→20 Å / Num. all: 26650 / Num. obs: 26650 / % possible obs: 79.8 % / Redundancy: 2.1 % / Rsym value: 0.064 |
Reflection shell | Resolution: 1.6→1.66 Å / Redundancy: 2.1 % / Num. unique all: 2547 / Rsym value: 0.297 / % possible all: 76.5 |
-Processing
Software |
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Refinement | Method to determine structure: AB INITIO Starting model: PDB entry 1MOO Resolution: 1.6→20 Å / Num. parameters: 9231 / Num. restraintsaints: 8948 / Cross valid method: FREE R / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER
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Refine analyze | Num. disordered residues: 8 / Occupancy sum hydrogen: 0 / Occupancy sum non hydrogen: 2215.5 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.6→20 Å
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Refine LS restraints |
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