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Yorodumi- PDB-1zw1: Synthesis, Biological Activity, and X-Ray Crystal Structural Anal... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1zw1 | ||||||
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Title | Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. Part 1:4'-Substituted Triclosan Derivatives | ||||||
Components | enoyl-acyl carrier reductase | ||||||
Keywords | OXIDOREDUCTASE | ||||||
Function / homology | Function and homology information enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding Similarity search - Function | ||||||
Biological species | Plasmodium falciparum (malaria parasite P. falciparum) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.9 Å | ||||||
Authors | Freundlich, J.S. / Anderson, J.W. / Sarantakis, D. / Shieh, H.M. / Yu, M. / Lucumi, E. / Kuo, M. / Schiehser, G.A. / Jacobus, D.P. / Jacobs Jr., W.R. ...Freundlich, J.S. / Anderson, J.W. / Sarantakis, D. / Shieh, H.M. / Yu, M. / Lucumi, E. / Kuo, M. / Schiehser, G.A. / Jacobus, D.P. / Jacobs Jr., W.R. / Fidock, D.A. / Sacchettini, J.C. | ||||||
Citation | Journal: Bioorg.Med.Chem.Lett. / Year: 2005 Title: Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4'-Substituted triclosan derivatives. Authors: Freundlich, J.S. / Anderson, J.W. / Sarantakis, D. / Shieh, H.M. / Yu, M. / Valderramos, J.C. / Lucumi, E. / Kuo, M. / Jacobs, W.R. / Fidock, D.A. / Schiehser, G.A. / Jacobus, D.P. / Sacchettini, J.C. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1zw1.cif.gz | 128.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1zw1.ent.gz | 100.5 KB | Display | PDB format |
PDBx/mmJSON format | 1zw1.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/zw/1zw1 ftp://data.pdbj.org/pub/pdb/validation_reports/zw/1zw1 | HTTPS FTP |
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-Related structure data
Related structure data | 1zsnC 1zxbC 1zxlC 1nhd C: citing same article (ref.) 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: 38095.957 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Plasmodium falciparum (malaria parasite P. falciparum) Gene: PfENR / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) Codon+-RIL cells References: UniProt: Q9BH77, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | #3: Chemical | |
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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: 53 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.6 Details: pH 5.60, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 120 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418 |
Detector | Type: MACSCIENCE / Detector: IMAGE PLATE / Date: Mar 29, 2005 / Details: OSMIC |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.899→29.722 Å / Num. obs: 16254 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1nhd 1nhd Resolution: 2.9→29.722 Å / σ(F): 0
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Solvent computation | Bsol: 15.67 Å2 | ||||||||||||||||||||
Displacement parameters | Biso mean: 30 Å2
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Refinement step | Cycle: LAST / Resolution: 2.9→29.722 Å
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Xplor file |
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