+Open data
-Basic information
Entry | Database: PDB / ID: 1pux | ||||||
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Title | NMR Solution Structure of BeF3-Activated Spo0F, 20 conformers | ||||||
Components | Sporulation initiation phosphotransferase F | ||||||
Keywords | TRANSFERASE / sporulation / (beta/alpha)5 barrel / response regulator / phosphorelay / beryllofluoride / two-component systems | ||||||
Function / homology | Function and homology information Transferases; Transferring phosphorus-containing groups / sporulation resulting in formation of a cellular spore / phosphorelay signal transduction system / kinase activity / phosphorylation / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | Bacillus subtilis (bacteria) | ||||||
Method | SOLUTION NMR / Torsion angle dynamics, simulated annealing | ||||||
Authors | Gardino, A.K. / Volkman, B.F. / Cho, H.S. / Lee, S.Y. / Wemmer, D.E. / Kern, D. | ||||||
Citation | Journal: J.Mol.Biol. / Year: 2003 Title: The NMR solution structure of BeF(3)(-)-activated Spo0F reveals the conformational switch in a phosphorelay system. Authors: Gardino, A.K. / Volkman, B.F. / Cho, H.S. / Lee, S.Y. / Wemmer, D.E. / Kern, D. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1pux.cif.gz | 780.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1pux.ent.gz | 678.2 KB | Display | PDB format |
PDBx/mmJSON format | 1pux.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/pu/1pux ftp://data.pdbj.org/pub/pdb/validation_reports/pu/1pux | HTTPS FTP |
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-Related structure data
Related structure data | |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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NMR ensembles |
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-Components
#1: Protein | Mass: 14244.660 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus subtilis (bacteria) / Gene: SPO0F / Plasmid: pET21a (NOVAGEN) / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) with pACYC References: UniProt: P06628, Transferases; Transferring phosphorus-containing groups |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||
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NMR experiment |
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NMR details | Text: This structure was determined using triple-resonance NMR spectroscopy. |
-Sample preparation
Details | Contents: Uniform labeling with 15N and 13C Solvent system: 1 mM Spo0F, 20 mM HEPES, 50 mM MgCl2, 6 mM BeCl2, and 60 mM NaF, 10% D20 |
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Sample conditions | Ionic strength: 50 mM MgCl2, 6 mM BeCl2, 60 mM NaF / pH: 6.85 / Pressure: 1 atm / Temperature: 298 K |
Crystal grow | *PLUS Method: other / Details: NMR |
-NMR measurement
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M | ||||||||||||||||||||
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Radiation wavelength | Relative weight: 1 | ||||||||||||||||||||
NMR spectrometer |
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-Processing
NMR software |
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Refinement | Method: Torsion angle dynamics, simulated annealing / Software ordinal: 1 Details: Structure based on a total of 1,835 distance constraints (obtained from 4,221 NOE crosspeaks), including 602 intraresidual, 504 short-range, 310 medium-range, and 383 long-range constraints ...Details: Structure based on a total of 1,835 distance constraints (obtained from 4,221 NOE crosspeaks), including 602 intraresidual, 504 short-range, 310 medium-range, and 383 long-range constraints as well as 165 dihedral angle restraints for a total of 2,000 restraints. DYANA 1.5 anneal command (20000) steps was used to generate 60 conformers. 20 lowest target function structures were analyzed. | ||||||||||||||||
NMR representative | Selection criteria: lowest energy | ||||||||||||||||
NMR ensemble | Conformer selection criteria: target function / Conformers calculated total number: 60 / Conformers submitted total number: 20 |