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Yorodumi- PDB-6of5: The crystal structure of dodecyloxy(naphthalen-1-yl)methylphospho... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6of5 | |||||||||
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Title | The crystal structure of dodecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase | |||||||||
Components | Fe(3+)-Zn(2+) purple acid phosphatase | |||||||||
Keywords | METAL BINDING PROTEIN / Purple acid phosphatase / metallohydrolases / transition state / catalysis / osteoporosis | |||||||||
Function / homology | Function and homology information acid phosphatase / acid phosphatase activity / ferric iron binding / zinc ion binding / extracellular region Similarity search - Function | |||||||||
Biological species | Phaseolus vulgaris (French bean) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å | |||||||||
Authors | Feder, D. / Schenk, G. / Guddat, L.W. / Hussein, W.M. / McGeary, R.P. | |||||||||
Funding support | Australia, 2items
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Citation | Journal: Eur.J.Med.Chem. / Year: 2019 Title: Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis. Authors: Feder, D. / Kan, M.W. / Hussein, W.M. / Guddat, L.W. / Schenk, G. / McGeary, R.P. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6of5.cif.gz | 402.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6of5.ent.gz | 327.6 KB | Display | PDB format |
PDBx/mmJSON format | 6of5.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6of5_validation.pdf.gz | 4.5 MB | Display | wwPDB validaton report |
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Full document | 6of5_full_validation.pdf.gz | 4.6 MB | Display | |
Data in XML | 6of5_validation.xml.gz | 77.6 KB | Display | |
Data in CIF | 6of5_validation.cif.gz | 110.7 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/of/6of5 ftp://data.pdbj.org/pub/pdb/validation_reports/of/6of5 | HTTPS FTP |
-Related structure data
Related structure data | 6ofdC 4dhlS 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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3 |
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Unit cell |
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Components on special symmetry positions |
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-Components
-Protein , 1 types, 4 molecules ABDC
#1: Protein | Mass: 49555.398 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Phaseolus vulgaris (French bean) / References: UniProt: P80366, acid phosphatase |
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-Sugars , 5 types, 17 molecules
#2: Polysaccharide | alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta- ...alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose Source method: isolated from a genetically manipulated source #3: Polysaccharide | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose Source method: isolated from a genetically manipulated source #4: Polysaccharide | alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose | Source method: isolated from a genetically manipulated source #5: Polysaccharide | alpha-L-fucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose | Source method: isolated from a genetically manipulated source #8: Sugar | ChemComp-NAG / |
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-Non-polymers , 9 types, 1199 molecules
#6: Chemical | ChemComp-ZN / #7: Chemical | ChemComp-FE / #9: Chemical | ChemComp-SO4 / #10: Chemical | ChemComp-NA / #11: Chemical | ChemComp-EDO / #12: Chemical | ChemComp-PGE / #13: Chemical | ChemComp-MFJ / [( | #14: Chemical | ChemComp-GOL / | #15: 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: 3.48 Å3/Da / Density % sol: 64.7 % / Description: Hexagonal |
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Crystal grow | Temperature: 291.15 K / Method: vapor diffusion / pH: 4 Details: 2.3 M ammonium sulfate, 0.1 M sodium acetate, pH 4.0 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9 Å |
Detector | Type: ADSC QUANTUM 210r / Detector: CCD / Date: Mar 1, 2011 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→19.994 Å / Num. obs: 121046 / % possible obs: 97.9 % / Redundancy: 5.6 % / CC1/2: 0.994 / Rpim(I) all: 0.055 / Net I/σ(I): 11.6 |
Reflection shell | Resolution: 2.3→2.3261 Å / Redundancy: 5.6 % / Mean I/σ(I) obs: 4.5 / Num. unique obs: 3633 / CC1/2: 0.874 / Rpim(I) all: 0.185 / % possible all: 89.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4DHL Resolution: 2.3→19.994 Å / SU ML: 0.32 / Cross valid method: FREE R-VALUE / σ(F): 0.01 / Phase error: 23.01 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.3→19.994 Å
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Refine LS restraints |
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LS refinement shell |
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