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Yorodumi- PDB-1e3r: Crystal structure of ketosteroid isomerase mutant D40N (D38N TI n... -
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-Basic information
Entry | Database: PDB / ID: 1e3r | ||||||
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Title | Crystal structure of ketosteroid isomerase mutant D40N (D38N TI numbering) from Pseudomonas putida complexed with androsten-3beta-ol-17-one | ||||||
Components | ISOMERASE | ||||||
Keywords | ISOMERASE / KSI KETOSTEROIED ISOMERASE / LBHB / ANDROSTEN-3BETA-OL-17-ONE | ||||||
Function / homology | Function and homology information steroid Delta-isomerase / steroid delta-isomerase activity / steroid metabolic process Similarity search - Function | ||||||
Biological species | PSEUDOMONAS PUTIDA (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å | ||||||
Authors | Ha, N.-C. / Kim, M.-S. / Hyun, B.-H. / Oh, B.-H. | ||||||
Citation | Journal: J.Biol.Chem. / Year: 2000 Title: Detection of Large Pka Perturbations of an Inhibitor and a Catalytic Group at an Enzyme Active Site, a Mechanistic Basis for Catalytic Power of Many Enzymes Authors: Ha, N.-C. / Kim, M.-S. / Lee, W. / Choi, K.Y. / Oh, B.-H. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1e3r.cif.gz | 60.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1e3r.ent.gz | 44.8 KB | Display | PDB format |
PDBx/mmJSON format | 1e3r.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/e3/1e3r ftp://data.pdbj.org/pub/pdb/validation_reports/e3/1e3r | HTTPS FTP |
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-Related 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: 14547.515 Da / Num. of mol.: 2 / Mutation: YES Source method: isolated from a genetically manipulated source Details: ANDROSTENE-3BETA-OL-17-ONE / Source: (gene. exp.) PSEUDOMONAS PUTIDA (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: P07445 #2: Chemical | #3: Water | ChemComp-HOH / | Compound details | CHAIN A, B ENGINEERED | |
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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: 2.7 Å3/Da / Density % sol: 54.43 % | ||||||||||||||||||||
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Crystal grow | pH: 6.5 / Details: pH 6.50 | ||||||||||||||||||||
Crystal grow | *PLUS Temperature: 22 ℃ / pH: 4.6 / Method: vapor diffusion, hanging drop / Details: Kim, S.W., (1997) Biochemistry, 36, 14030. | ||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 292 K |
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Diffraction source | Source: SYNCHROTRON / Site: Photon Factory / Beamline: BL-18B / Wavelength: 1 |
Detector | Type: FUJI / Detector: IMAGE PLATE / Details: MIRRORS |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.5→20 Å / Num. obs: 11746 / % possible obs: 82.2 % / Observed criterion σ(I): 1 / Redundancy: 3 % / Rmerge(I) obs: 0.065 / Rsym value: 0.065 |
Reflection | *PLUS Lowest resolution: 20 Å |
Reflection shell | *PLUS % possible obs: 66.4 % |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1E3R Resolution: 2.5→8 Å / Cross valid method: THROUGHOUT / σ(F): 1
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Refinement step | Cycle: LAST / Resolution: 2.5→8 Å
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Refine LS restraints |
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