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Yorodumi- PDB-6vo2: Crystal structure of Staphylococcus aureus ketol-acid reductoisom... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6vo2 | ||||||
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Title | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg, NADPH and inhibitor. | ||||||
Components | Ketol-acid reductoisomerase (NADP(+)) | ||||||
Keywords | METAL BINDING PROTEIN / reductoisomerase / inhibitor / complex | ||||||
Function / homology | Function and homology information ketol-acid reductoisomerase (NADP+) / ketol-acid reductoisomerase activity / valine biosynthetic process / isoleucine biosynthetic process / isomerase activity / NADP binding / magnesium ion binding / cytosol Similarity search - Function | ||||||
Biological species | Staphylococcus aureus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.59 Å | ||||||
Authors | Bayaraa, T. / Patel, K.M. / Guddat, L.W. | ||||||
Funding support | Australia, 1items
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Citation | Journal: Chemistry / Year: 2020 Title: Discovery, Synthesis and Evaluation of a Ketol-Acid Reductoisomerase Inhibitor. Authors: Bayaraa, T. / Kurz, J.L. / Patel, K.M. / Hussein, W.M. / Bilyj, J.K. / West, N.P. / Schenk, G. / McGeary, R.P. / Guddat, L.W. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6vo2.cif.gz | 164.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6vo2.ent.gz | 126.2 KB | Display | PDB format |
PDBx/mmJSON format | 6vo2.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/vo/6vo2 ftp://data.pdbj.org/pub/pdb/validation_reports/vo/6vo2 | HTTPS FTP |
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-Related structure data
Related structure data | 5w3kS 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
#1: Protein | Mass: 37057.773 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) Gene: ilvC, DB727_12700, E4U00_11130, ERS072840_02559, NCTC6133_02793, NCTC7878_02786, NCTC7988_02129 Production host: Escherichia coli BL21 (bacteria) References: UniProt: A0A145BYP4, UniProt: Q2FWK4*PLUS, ketol-acid reductoisomerase (NADP+) #2: Chemical | ChemComp-MG / #3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | 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: 2.33 Å3/Da / Density % sol: 47.22 % |
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Crystal grow | Temperature: 289.15 K / Method: vapor diffusion, hanging drop / pH: 8.1 / Details: 0.2M Sodium acetate pH 8.1 22.5% PEG 3350 |
-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: 0.9537 Å | ||||||||||||||||||||||||||||||
Detector | Type: ADSC QUANTUM 210r / Detector: CCD / Date: Apr 6, 2018 / Details: Mirror | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9537 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.59→47.27 Å / Num. obs: 73135 / % possible obs: 80 % / Redundancy: 7.4 % / Biso Wilson estimate: 18.61 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.072 / Rpim(I) all: 0.028 / Rrim(I) all: 0.077 / Net I/σ(I): 15.1 / Num. measured all: 538308 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5W3K Resolution: 1.59→45.164 Å / SU ML: 0.16 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 24.4
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 64.98 Å2 / Biso mean: 23.0532 Å2 / Biso min: 9.5 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.59→45.164 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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