+Open data
-Basic information
Entry | Database: PDB / ID: 2fou | ||||||
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Title | Human Carbonic Anhydrase II complexed with two-prong inhibitors | ||||||
Components | Carbonic Anhydrase II | ||||||
Keywords | LYASE / 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 / SYNCHROTRON / AB INITIO / Resolution: 0.99 Å | ||||||
Authors | Jude, K.M. / Christianson, D.W. | ||||||
Citation | Journal: J.Am.Chem.Soc. / Year: 2006 Title: Ultrahigh resolution crystal structures of human carbonic anhydrases I and II complexed with two-prong inhibitors reveal the molecular basis of high affinity. Authors: Jude, K.M. / Banerjee, A.L. / Haldar, M.K. / Manokaran, S. / Roy, B. / Mallik, S. / Srivastava, D.K. / Christianson, D.W. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2fou.cif.gz | 136.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2fou.ent.gz | 104.6 KB | Display | PDB format |
PDBx/mmJSON format | 2fou.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 2fou_validation.pdf.gz | 1 MB | Display | wwPDB validaton report |
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Full document | 2fou_full_validation.pdf.gz | 1.1 MB | Display | |
Data in XML | 2fou_validation.xml.gz | 16.2 KB | Display | |
Data in CIF | 2fou_validation.cif.gz | 24 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fo/2fou ftp://data.pdbj.org/pub/pdb/validation_reports/fo/2fou | HTTPS FTP |
-Related structure data
Related structure data | 2foqC 2fosC 2fovC 2foyC 2cbaS 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: 29503.676 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CA2 / Plasmid: pMA-5-8 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 codon plus (DE3) RIL / References: UniProt: P00918, carbonic anhydrase |
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-Non-polymers , 5 types, 290 molecules
#2: Chemical | ChemComp-ZN / | ||||
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#3: Chemical | ChemComp-CU / | ||||
#4: Chemical | #5: Chemical | ChemComp-GOL / | #6: 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: 2.12 Å3/Da / Density % sol: 41.91 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.7 Details: 2.5 M (NH4)2SO4, Tris-SO4, methylmercuric acetate, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: CHESS / Beamline: F1 / Wavelength: 0.9124 Å |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Apr 20, 2005 / Details: mirrors |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9124 Å / Relative weight: 1 |
Reflection | Resolution: 0.99→60 Å / Num. all: 127404 / Num. obs: 127404 / % possible obs: 93 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.6 % / Biso Wilson estimate: 7.27 Å2 / Rmerge(I) obs: 0.093 / Rsym value: 0.093 / Net I/σ(I): 14.5 |
Reflection shell | Resolution: 0.99→1.03 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.479 / Mean I/σ(I) obs: 2 / Num. unique all: 7333 / Rsym value: 0.479 / % possible all: 53.9 |
-Processing
Software |
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Refinement | Method to determine structure: AB INITIO Starting model: 2CBA Resolution: 0.99→60 Å / Num. parameters: 22361 / Num. restraintsaints: 30577 / Cross valid method: FREE R / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
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Refine analyze | Num. disordered residues: 17 / Occupancy sum hydrogen: 2015.64 / Occupancy sum non hydrogen: 2392.4 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 0.99→60 Å
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Refine LS restraints |
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