[English] 日本語
Yorodumi- PDB-3lsy: Enoyl-ACP Reductase from Plasmodium falciparum (PfENR) in complex... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3lsy | ||||||
---|---|---|---|---|---|---|---|
Title | Enoyl-ACP Reductase from Plasmodium falciparum (PfENR) in complex with triclosan variant T0 | ||||||
Components | Enoyl-ACP reductaseEnoyl-acyl carrier protein reductase | ||||||
Keywords | OXIDOREDUCTASE / Triclosan / Triclosan variant / Enoyl-ACP reductase / P.falciparum | ||||||
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: 2.85 Å | ||||||
Authors | Maity, K. / Bhargav, S.P. / Surolia, N. / Surolia, A. / Suguna, K. | ||||||
Citation | Journal: Iubmb Life / Year: 2010 Title: X-ray crystallographic analysis of the complexes of enoyl acyl carrier protein reductase of Plasmodium falciparum with triclosan variants to elucidate the importance of different functional ...Title: X-ray crystallographic analysis of the complexes of enoyl acyl carrier protein reductase of Plasmodium falciparum with triclosan variants to elucidate the importance of different functional groups in enzyme inhibition Authors: Maity, K. / Bhargav, S.P. / Sankaran, B. / Surolia, N. / Surolia, A. / Suguna, K. | ||||||
History |
|
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 3lsy.cif.gz | 125.3 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb3lsy.ent.gz | 96.3 KB | Display | PDB format |
PDBx/mmJSON format | 3lsy.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ls/3lsy ftp://data.pdbj.org/pub/pdb/validation_reports/ls/3lsy | HTTPS FTP |
---|
-Related structure data
Related structure data | 3lt0C 3lt1C 3lt2C 3lt4C 1uh5S S: Starting model for refinement C: citing same article (ref.) |
---|---|
Similar structure data |
-Links
-Assembly
Deposited unit |
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
Unit cell |
|
-Components
#1: Protein | Mass: 37244.184 Da / Num. of mol.: 2 / Fragment: residues 96-424 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Plasmodium falciparum (malaria parasite P. falciparum) Gene: FabI / Plasmid: PET-28a(+)(NOVAGEN) / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q9BJJ9, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | |
---|
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
---|
-Sample preparation
Crystal | Density Matthews: 2.43 Å3/Da / Density % sol: 49.36 % |
---|---|
Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 5.6 Details: 3M ammonium sulphate, 0.1M MES buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
-Data collection
Diffraction | Mean temperature: 100 K |
---|---|
Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.54 Å |
Detector | Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Jan 3, 2008 / Details: Mirror |
Radiation | Monochromator: OSMIC MIRROR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 2.85→35.14 Å / Num. obs: 16690 / % possible obs: 95.3 % / Observed criterion σ(I): 0 / Redundancy: 5.5 % / Biso Wilson estimate: 56.8 Å2 / Rmerge(I) obs: 0.159 / Net I/σ(I): 7.5 |
Reflection shell | Resolution: 2.85→3 Å / Redundancy: 5.1 % / Rmerge(I) obs: 0.531 / Mean I/σ(I) obs: 2.6 / Num. unique all: 2289 / % possible all: 91.5 |
-Processing
Software |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1UH5 Resolution: 2.85→35.14 Å / Cor.coef. Fo:Fc: 0.904 / Cor.coef. Fo:Fc free: 0.863 / SU B: 17.464 / SU ML: 0.344 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.437 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: BULK SOLVENT MODEL USED
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 44.601 Å2
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.85→35.14 Å
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | Resolution: 2.85→2.924 Å / Total num. of bins used: 20
|