+Open data
-Basic information
Entry | Database: PDB / ID: 3l14 | ||||||
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Title | Human Carbonic Anhydrase II complexed with Althiazide | ||||||
Components | Carbonic anhydrase 2 | ||||||
Keywords | LYASE / carbonic anhydrase II / althiazide / 6-chloro-3 / 4-dihydro-3-((2-propenylthio)methyl)-2H-1 / 2 / 4-benzothiadiazine-7-sulfonamide / Disease mutation / Metal-binding | ||||||
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 / regulation of intracellular pH / morphogenesis of an epithelium / 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 / SYNCHROTRON / AB INITIO / Resolution: 1.22 Å | ||||||
Authors | Quirit, J.G. / Robbins, A. / Genis, C. / Tu, C. / Silverman, D.N. / McKenna, R. | ||||||
Citation | Journal: To be Published Title: The Promiscuous Nature of Althiazide in Adducts with CA II and CA IX Mimic Authors: Quirit, J.G. / Robbins, A. / Rocca, J.R. / Johnson, J. / Genis, C. / Tu, C. / Silverman, D.N. / McKenna, R. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3l14.cif.gz | 130.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3l14.ent.gz | 100.4 KB | Display | PDB format |
PDBx/mmJSON format | 3l14.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/l1/3l14 ftp://data.pdbj.org/pub/pdb/validation_reports/l1/3l14 | HTTPS FTP |
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-Related structure data
Similar structure data |
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-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
#1: Protein | Mass: 29289.062 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CA2 / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21(de3)plyss / References: UniProt: P00918, carbonic anhydrase |
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#2: Chemical | ChemComp-ZN / |
#3: Chemical | ChemComp-I7B / |
#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: 2.09 Å3/Da / Density % sol: 41.13 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 9 Details: 50 mM Tris-HCl, 1.3 M Sodium Citrate, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction source | Source: SYNCHROTRON / Site: CHESS / Beamline: A1 / Wavelength: 0.978 Å |
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Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Oct 15, 2009 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.978 Å / Relative weight: 1 |
Reflection | Resolution: 1.22→50 Å / Num. all: 69912 / Num. obs: 65974 / % possible obs: 92.3 % / Redundancy: 5.3 % / Rsym value: 0.116 |
Reflection shell | Resolution: 1.22→1.24 Å |
-Processing
Software |
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Refinement | Method to determine structure: AB INITIO Starting model: NONE Resolution: 1.22→20 Å / Num. parameters: 21487 / Num. restraintsaints: 27676 / Cross valid method: FREE R / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER Details: ANISOTROPIC REFINEMENT REDUCED FREE R (NO CUTOFF) BY ?
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Refine analyze | Num. disordered residues: 18 / Occupancy sum hydrogen: 1880.5 / Occupancy sum non hydrogen: 2339.5 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.22→20 Å
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Refine LS restraints |
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