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Yorodumi- PDB-7pci: BurG (holo) in complex with hydroxypyruvate-enol (8): Biosynthesi... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7pci | ||||||
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Title | BurG (holo) in complex with hydroxypyruvate-enol (8): Biosynthesis of cyclopropanol rings in bacterial toxins | ||||||
Components | Ketol-acid reductoisomerase | ||||||
Keywords | LYASE / Pathogens / Natural Products / Toxins / Biosynthesis / Catalysis | ||||||
Function / homology | Function and homology information ketol-acid reductoisomerase (NADP+) / ketol-acid reductoisomerase activity / L-valine biosynthetic process / isoleucine biosynthetic process / nucleotide binding / metal ion binding / cytosol Similarity search - Function | ||||||
Biological species | Burkholderia thailandensis (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å | ||||||
Authors | Trottmann, F. / Ishida, K. / Ishida, M. / Kries, H. / Groll, M. / Hertweck, C. | ||||||
Funding support | Germany, 1items
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Citation | Journal: Nat.Chem. / Year: 2022 Title: Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Authors: Trottmann, F. / Ishida, K. / Ishida-Ito, M. / Kries, H. / Groll, M. / Hertweck, C. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7pci.cif.gz | 150.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7pci.ent.gz | 116.3 KB | Display | PDB format |
PDBx/mmJSON format | 7pci.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7pci_validation.pdf.gz | 1.3 MB | Display | wwPDB validaton report |
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Full document | 7pci_full_validation.pdf.gz | 1.3 MB | Display | |
Data in XML | 7pci_validation.xml.gz | 14.4 KB | Display | |
Data in CIF | 7pci_validation.cif.gz | 19.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/pc/7pci ftp://data.pdbj.org/pub/pdb/validation_reports/pc/7pci | HTTPS FTP |
-Related structure data
Related structure data | 7pccSC 7pceC 7pcgC 7pclC 7pcmC 7pcnC 7pcoC 7pctC S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-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: 38716.699 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia thailandensis (strain ATCC 700388 / DSM 13276 / CIP 106301 / E264) (bacteria) Strain: ATCC 700388 / DSM 13276 / CIP 106301 / E264 / Gene: ilvC-2, BTH_II2094 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: Q2T3G7, ketol-acid reductoisomerase (NADP+) |
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-Non-polymers , 5 types, 69 molecules
#2: Chemical | ChemComp-NAD / | ||||||
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#3: Chemical | #4: Chemical | ChemComp-74I / ( | #5: Chemical | ChemComp-IMD / | #6: 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: 1.9 Å3/Da / Density % sol: 35.27 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 0.1 M Imidazole; 20% PEG 6K, 2 mM NAD+, 5 mM MgCl2, 2 mM (8) |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 20, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.9→30 Å / Num. obs: 23699 / % possible obs: 98.4 % / Redundancy: 4.4 % / Rmerge(I) obs: 0.074 / Net I/σ(I): 11.9 |
Reflection shell | Resolution: 1.9→2 Å / Rmerge(I) obs: 0.569 / Mean I/σ(I) obs: 2.7 / Num. unique obs: 3335 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 7PCC Resolution: 1.9→30 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.953 / SU B: 12 / SU ML: 0.141 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.153 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
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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 max: 70.89 Å2 / Biso mean: 28.13 Å2 / Biso min: 19.72 Å2
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Refinement step | Cycle: final / Resolution: 1.9→30 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.9→1.949 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Origin x: 3.052 Å / Origin y: -27.552 Å / Origin z: 13.059 Å
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Refinement TLS group |
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