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- PDB-7reb: E. coli dihydrofolate reductase complexed with 5-(3-(7-(4-(aminom... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7reb | ||||||
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Title | E. coli dihydrofolate reductase complexed with 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | ||||||
![]() | Dihydrofolate reductase | ||||||
![]() | OXIDOREDUCTASE / Inhibitor / antifolate / DHFR | ||||||
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 | ![]() ![]() ![]() | ||||||
![]() | Lombardo, M.N. / Wright, D.L. | ||||||
Funding support | 1items
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![]() | ![]() Title: Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Authors: Krucinska, J. / Lombardo, M.N. / Erlandsen, H. / Estrada, A. / Si, D. / Viswanathan, K. / Wright, D.L. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 59.8 KB | Display | ![]() |
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PDB format | ![]() | 34.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 7mqpC ![]() 7mylC ![]() 7mymC ![]() 7naeC ![]() 7r6gC ![]() 7regC ![]() 7rgjC ![]() 7rgkC ![]() 7rgoC ![]() 1rx2S S: Starting model for refinement C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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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: 18262.600 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() | ||||||
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#2: Chemical | ChemComp-SO4 / #3: Chemical | ChemComp-560 / | #4: Water | ChemComp-HOH / | Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.78 Å3/Da / Density % sol: 67.48 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / Details: 0.3-0.35 M lithium sulfate, 15-19% PEG 6,000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Jun 15, 2017 |
Diffraction measurement | Details: 0.25 degrees, 10.85 sec, detector distance 220.00 mm Method: \w scans |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Av R equivalents: 0.078 / Number: 285948 |
Reflection | Resolution: 1.91→57.65 Å / Num. obs: 22557 / % possible obs: 97.98 % / Redundancy: 1.2 % / Biso Wilson estimate: 51.19 Å2 / CC1/2: 1 / CC star: 1 / Net I/σ(I): 19.6 |
Reflection shell | Resolution: 1.91→1.978 Å / Redundancy: 1.1 % / Mean I/σ(I) obs: 2.26 / Num. unique obs: 2128 / CC1/2: 1 / CC star: 1 / % possible all: 96.27 |
Cell measurement | Reflection used: 285948 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1rx2 Resolution: 1.91→34.27 Å / SU ML: 0.4991 / Cross valid method: FREE R-VALUE / σ(F): 1.9 / Phase error: 39.9331 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 67.87 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.91→34.27 Å
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Refine LS restraints |
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LS refinement shell |
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