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Yorodumi- PDB-6sdl: Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6sdl | ||||||
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Title | Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide | ||||||
Components | Carbonic anhydrase 2 | ||||||
Keywords | LYASE / Inhibitor / complex / CO2 conversion | ||||||
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 / positive regulation of synaptic transmission, GABAergic ...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 / positive regulation of synaptic transmission, GABAergic / angiotensin-activated signaling pathway / 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 / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.08 Å | ||||||
Authors | Gloeckner, S. / Gerber, H.D. / Heine, A. / Klebe, G. | ||||||
Citation | Journal: To Be Published Title: Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide Authors: Gloeckner, S. / Gerber, H.D. / Heine, A. / Klebe, G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6sdl.cif.gz | 220.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6sdl.ent.gz | 148.3 KB | Display | PDB format |
PDBx/mmJSON format | 6sdl.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6sdl_validation.pdf.gz | 982.4 KB | Display | wwPDB validaton report |
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Full document | 6sdl_full_validation.pdf.gz | 982.5 KB | Display | |
Data in XML | 6sdl_validation.xml.gz | 13.9 KB | Display | |
Data in CIF | 6sdl_validation.cif.gz | 21.2 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/sd/6sdl ftp://data.pdbj.org/pub/pdb/validation_reports/sd/6sdl | HTTPS FTP |
-Related structure data
Related structure data | 3ks3S 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
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 29806.588 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: The first 5 amino acids (GSPEF) are remnants of an expression tag Source: (gene. exp.) Homo sapiens (human) / Gene: CA2 / Plasmid: pGEX-4T1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Codon plus / References: UniProt: P00918, carbonic anhydrase |
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-Non-polymers , 7 types, 219 molecules
#2: Chemical | ChemComp-ZN / |
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#3: Chemical | ChemComp-DMS / |
#4: Chemical | ChemComp-NA / |
#5: Chemical | ChemComp-HG / |
#6: Chemical | ChemComp-BE7 / ( |
#7: Chemical | ChemComp-SBR / ( |
#8: Water | ChemComp-HOH / |
-Details
Has ligand of interest | Y |
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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: 2.07 Å3/Da / Density % sol: 40.61 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.8 Details: Sodium citrate 1.4 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.9184 Å |
Detector | Type: DECTRIS PILATUS3 S 2M / Detector: PIXEL / Date: May 17, 2018 |
Radiation | Monochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 1.08→41.696 Å / Num. obs: 101798 / % possible obs: 97.3 % / Redundancy: 3.71 % / Biso Wilson estimate: 9.86 Å2 / CC1/2: 0.994 / Rsym value: 0.089 / Net I/σ(I): 7.34 |
Reflection shell | Resolution: 1.08→1.15 Å / Mean I/σ(I) obs: 1.96 / Num. unique obs: 15740 / CC1/2: 0.815 / Rsym value: 0.45 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3KS3 Resolution: 1.08→39.94 Å / SU ML: 0.0851 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 13.3318
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 14.07 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.08→39.94 Å
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Refine LS restraints |
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LS refinement shell |
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