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Yorodumi- PDB-2rhr: P94L actinorhodin ketordeuctase mutant, with NADPH and Inhibitor ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2rhr | ||||||
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Title | P94L actinorhodin ketordeuctase mutant, with NADPH and Inhibitor Emodin | ||||||
Components | Actinorhodin Polyketide Ketoreductase | ||||||
Keywords | OXIDOREDUCTASE / polyketide / actinorhodin / ketoreductase / combinatorial biosynthesis / short chain dehydrogenase/reductase | ||||||
Function / homology | Function and homology information Oxidoreductases; Acting on the CH-CH group of donors; With NAD+ or NADP+ as acceptor / steroid metabolic process / antibiotic biosynthetic process / oxidoreductase activity Similarity search - Function | ||||||
Biological species | Streptomyces coelicolor (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.5 Å | ||||||
Authors | Korman, T.P. / Tsai, S.-C. | ||||||
Citation | Journal: Biochemistry / Year: 2008 Title: Inhibition kinetics and emodin cocrystal structure of a type II polyketide ketoreductase Authors: Korman, T.P. / Tan, Y.H. / Wong, J. / Luo, R. / Tsai, S.-C. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2rhr.cif.gz | 113.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2rhr.ent.gz | 87.6 KB | Display | PDB format |
PDBx/mmJSON format | 2rhr.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/rh/2rhr ftp://data.pdbj.org/pub/pdb/validation_reports/rh/2rhr | HTTPS FTP |
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-Related structure data
Related structure data | 2rh4C 2rhcC 1x7hS 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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Unit cell |
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-Components
#1: Protein | Mass: 29118.004 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces coelicolor (bacteria) / Gene: actIII / Plasmid: pYT284 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: P16544, Oxidoreductases; Acting on the CH-CH group of donors; With NAD+ or NADP+ as acceptor #2: Chemical | #3: Chemical | #4: 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: 3.36 Å3/Da / Density % sol: 63.36 % |
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Crystal grow | Temperature: 298 K / Method: hanging drop / pH: 7.5 Details: 3.8-4.8 M sodium formate, pH 7.5, hanging drop, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 1 Å |
Detector | Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Jun 5, 2006 Details: Flat collimating mirror, double crystal monochromator, toroid focusing mirror |
Radiation | Monochromator: Si(111) bent / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.5→50 Å / Num. all: 27840 / Num. obs: 27802 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 11.8 % / Rmerge(I) obs: 0.093 / Net I/σ(I): 21.3 |
Reflection shell | Resolution: 2.5→2.59 Å / Redundancy: 11.7 % / Rmerge(I) obs: 0.499 / Mean I/σ(I) obs: 5.7 / Num. unique all: 2725 / % possible all: 100 |
-Processing
Software |
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Refinement | Starting model: PDB ID 1X7H Resolution: 2.5→50 Å / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Solvent computation | Bsol: 57.584 Å2 | ||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 54.769 Å2
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Refinement step | Cycle: LAST / Resolution: 2.5→50 Å
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Refine LS restraints |
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Xplor file |
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