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- PDB-6pra: S. aureus dihydrofolate reductase with NADP(H) and empty folate pocket -
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Open data
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Basic information
Entry | Database: PDB / ID: 6pra | ||||||
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Title | S. aureus dihydrofolate reductase with NADP(H) and empty folate pocket | ||||||
![]() | Dihydrofolate reductase![]() | ||||||
![]() | OXIDOREDUCTASE/INHIBITOR / ![]() | ||||||
Function / homology | ![]() dihydrofolate metabolic process / glycine biosynthetic process / ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Bourne, C.R. / Thomas, L.M. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Authors: Muddala, N.P. / White, J.C. / Nammalwar, B. / Pratt, I. / Thomas, L.M. / Bunce, R.A. / Berlin, K.D. / Bourne, C.R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 55.8 KB | Display | ![]() |
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PDB format | ![]() | 37.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6pr6C ![]() 6pr7C ![]() 6pr8C ![]() 6pr9C ![]() 6prbC ![]() 6prdC ![]() 3m08S 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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1 |
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Unit cell |
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Components
#1: Protein | ![]() Mass: 18742.533 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() ![]() | ||||
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#2: Chemical | ChemComp-NAP / ![]() | ||||
#3: Chemical | ![]() #4: Water | ChemComp-HOH / | ![]() Has ligand of interest | N | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.58 Å3/Da / Density % sol: 52.31 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion / Details: 20% PEG6000, 0.1M MES, 0.15M Na Acetate |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Apr 17, 2012 / Details: Osmic mirrors |
Radiation | Monochromator: Mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.01→25.101 Å / Num. obs: 13688 / % possible obs: 99.8 % / Redundancy: 11.2 % / Biso Wilson estimate: 20.37 Å2 / Rmerge(I) obs: 0.085 / Net I/σ(I): 13.5 |
Reflection shell | Resolution: 2.01→2.08 Å / Rmerge(I) obs: 0.36 / Num. unique obs: 1331 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 3M08 Resolution: 2.01→25.101 Å / SU ML: 0.19 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 20.16
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 169.17 Å2 / Biso mean: 23.68 Å2 / Biso min: 6.46 Å2 | ||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.01→25.101 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / % reflection obs: 100 %
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