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- PDB-4ele: Structure-activity relationship guides enantiomeric preference am... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4ele | ||||||
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Title | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | ||||||
![]() | Dihydrofolate reductase | ||||||
![]() | OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / dihydrofolate reductase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex | ||||||
Function / homology | ![]() dihydrofolate metabolic process / dihydrofolate reductase / dihydrofolate reductase activity / folic acid metabolic process / tetrahydrofolate biosynthetic process / one-carbon metabolic process / NADP binding / metal ion binding / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Bourne, C.R. / Barrow, W.W. | ||||||
![]() | ![]() Title: Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Authors: Bourne, C.R. / Wakeham, N. / Nammalwar, B. / Tseitin, V. / Bourne, P.C. / Barrow, E.W. / Mylvaganam, S. / Ramnarayan, K. / Bunce, R.A. / Berlin, K.D. / Barrow, W.W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 312.4 KB | Display | ![]() |
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PDB format | ![]() | 254.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4elbC ![]() 4elfC ![]() 4elgC ![]() 4elhC ![]() 3fl8S S: Starting model for refinement C: citing same article ( |
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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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Components
#1: Protein | Mass: 19615.453 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Details: A thrombin cut site was engineered between the C-terminus and the 6 x His tag Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-CA / #3: Chemical | ChemComp-CL / #4: Chemical | ChemComp-31I / ( #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.51 Å3/Da / Density % sol: 50.97 % |
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Crystal grow | Temperature: 298 K / pH: 5.8 Details: 16-22% PEG 3350, 0.2M CaCl2, 0.1M MES, +/- 3% glycerol , pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
-Data collection
Diffraction source | Source: ![]() |
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Detector | Type: Bruker Platinum 135 / Detector: CCD / Date: Nov 1, 2010 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 2.35→29.1 Å / Num. obs: 64869 / % possible obs: 97 % / Redundancy: 5.1 % / Biso Wilson estimate: 18.3 Å2 / Rsym value: 0.116 / Net I/σ(I): 10.2 |
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Processing
Software | Name: PHENIX / Version: (phenix.refine: 1.7.2_869) / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 3FL8 Resolution: 2.35→28.09 Å / SU ML: 0.8 / σ(F): 1.49 / Phase error: 24.73 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 24.42 Å2 / ksol: 0.34 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters |
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Refinement step | Cycle: LAST / Resolution: 2.35→28.09 Å
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Refine LS restraints |
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LS refinement shell |
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