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- PDB-1zxl: Synthesis, Biological Activity, and X-Ray Crystal Structural Anal... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1zxl | ||||||
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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 | ||||||
![]() | enoyl-acyl carrier reductase | ||||||
![]() | OXIDOREDUCTASE | ||||||
Function / homology | ![]() enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | 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. | ||||||
![]() | ![]() 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: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 130.7 KB | Display | ![]() |
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PDB format | ![]() | 101.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.4 MB | Display | ![]() |
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Full document | ![]() | 1.4 MB | Display | |
Data in XML | ![]() | 24.5 KB | Display | |
Data in CIF | ![]() | 31.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1zsnC ![]() 1zw1C ![]() 1zxbC ![]() 1nhd C: citing same article ( S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Dom-ID: 1 / Component-ID: 1 / Refine code: 4
NCS ensembles :
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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.) ![]() ![]() Gene: PfENR / Plasmid: pET28a / Production host: ![]() ![]() References: GenBank: 23612231, UniProt: Q9BH77*PLUS, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | #3: Chemical | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.7 Å3/Da / Density % sol: 54 % |
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Crystal grow | Method: vapor diffusion, hanging drop / pH: 5.6 / Details: pH 5.60, VAPOR DIFFUSION, HANGING DROP |
-Data collection
Diffraction | Mean temperature: 120 K |
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Diffraction source | Source: ![]() |
Detector | Type: MACSCIENCE / Detector: IMAGE PLATE / Date: Feb 12, 2005 / Details: OSMIC |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 3→92.953 Å / Num. obs: 14987 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1NHD ![]() 1nhd Resolution: 3→92.85 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.849 / SU B: 19.504 / SU ML: 0.352 / Cross valid method: THROUGHOUT / ESU R Free: 0.489 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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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 mean: 30.27 Å2
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Refinement step | Cycle: LAST / Resolution: 3→92.85 Å
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Refine LS restraints |
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Refine LS restraints NCS |
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LS refinement shell | Resolution: 3→3.08 Å / Total num. of bins used: 20
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