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Yorodumi- PDB-2gh6: Crystal structure of a HDAC-like protein with 9,9,9-trifluoro-8-o... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2gh6 | ||||||
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Title | Crystal structure of a HDAC-like protein with 9,9,9-trifluoro-8-oxo-N-phenylnonan amide bound | ||||||
Components | Histone deacetylase-like amidohydrolase | ||||||
Keywords | HYDROLASE / Histone deacetylase / zinc-ion / trifluoromethyl ketone | ||||||
Function / homology | Function and homology information Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides / histone deacetylase activity / negative regulation of transcription by RNA polymerase II / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | Alcaligenaceae bacterium FB188 (bacteria) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.203 Å | ||||||
Authors | Nielsen, T.K. / Hildmann, C. / Riester, D. / Wegener, D. / Schwienhorst, A. / Ficner, R. | ||||||
Citation | Journal: Acta Crystallogr.,Sect.F / Year: 2007 Title: Complex structure of a bacterial class 2 histone deacetylase homologue with a trifluoromethylketone inhibitor. Authors: Nielsen, T.K. / Hildmann, C. / Riester, D. / Wegener, D. / Schwienhorst, A. / Ficner, R. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2gh6.cif.gz | 299.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2gh6.ent.gz | 240.5 KB | Display | PDB format |
PDBx/mmJSON format | 2gh6.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 2gh6_validation.pdf.gz | 1.9 MB | Display | wwPDB validaton report |
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Full document | 2gh6_full_validation.pdf.gz | 2 MB | Display | |
Data in XML | 2gh6_validation.xml.gz | 61.9 KB | Display | |
Data in CIF | 2gh6_validation.cif.gz | 87.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/gh/2gh6 ftp://data.pdbj.org/pub/pdb/validation_reports/gh/2gh6 | HTTPS FTP |
-Related structure data
Related structure data | 1zz1S S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / End auth comp-ID: ILE / End label comp-ID: ILE / Refine code: 5 / Auth seq-ID: 2 - 368 / Label seq-ID: 2 - 368
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Details | Protein is a monomer |
-Components
#1: Protein | Mass: 39424.602 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Alcaligenaceae bacterium FB188 (bacteria) Strain: DSM 11172 Description: source organism synonym Bordetella sp. (strain FB188) Gene: hdaH, hdaH1 / Plasmid: pQE / Production host: Escherichia coli (E. coli) / Strain (production host): M15 References: UniProt: Q70I53, Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides #2: Chemical | ChemComp-ZN / #3: Chemical | ChemComp-K / #4: Chemical | ChemComp-CF3 / #5: 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: 2.46 Å3/Da / Density % sol: 50.03 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: NaCl, Na-cacodylate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
-Data collection
Diffraction source | Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5418 Å |
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Detector | Type: RIGAKU / Detector: IMAGE PLATE |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.203→39.84 Å / Num. all: 76561 / Num. obs: 76561 |
Reflection shell | Resolution: 2.203→2.26 Å / % possible all: 92.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1ZZ1 Resolution: 2.203→39.84 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.931 / SU B: 5.015 / SU ML: 0.129 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.244 / ESU R Free: 0.195 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 24.778 Å2
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Refinement step | Cycle: LAST / Resolution: 2.203→39.84 Å
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Refine LS restraints |
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Refine LS restraints NCS | Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION
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LS refinement shell | Resolution: 2.203→2.26 Å / Total num. of bins used: 20
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