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- PDB-5ht5: 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) -
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Open data
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Basic information
Entry | Database: PDB / ID: 5ht5 | ||||||
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Title | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | ||||||
![]() | Dihydrofolate reductase![]() | ||||||
![]() | oxidoreductase/oxidoreductase inhibitor / dihydrofolate reductase inhibitor complex with NADPH / oxidoreductase-oxidoreductase inhibitor complex | ||||||
Function / homology | ![]() regulation of removal of superoxide radicals / tetrahydrobiopterin biosynthetic process / Metabolism of folate and pterines / tetrahydrofolate metabolic process / sequence-specific mRNA binding / response to methotrexate / axon regeneration / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Cody, V. | ||||||
![]() | ![]() Title: Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-(4'-methoxyphenythio)[2,3-d]pyrrolo-7-ethyl-2,4-diamines Authors: Cody, V. / Gangjee, A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 57.2 KB | Display | ![]() |
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PDB format | ![]() | 39.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5ht4C ![]() 5hveC ![]() 1u72S 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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Components
#1: Protein | ![]() Mass: 21349.525 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
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#2: Chemical | ChemComp-NDP / ![]() |
#3: Chemical | ChemComp-65H / |
#4: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.56 Å3/Da / Density % sol: 51.9 % |
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Crystal grow![]() | Temperature: 287 K / Method: vapor diffusion, hanging drop / pH: 6.9 / Details: 100 mM KPO4, pH 6.9, 60 % sat AmSO4,3% v/v ETOH / PH range: 6.7-6.0-9 |
-Data collection
Diffraction | Mean temperature: 273 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Jan 14, 2015 / Details: mirror |
Radiation | Monochromator: Si crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.46→50 Å / Num. obs: 36629 / % possible obs: 78.9 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 1.2 % / Rmerge(I) obs: 0.174 / Rsym value: 0.02 / Net I/σ(I): 34.5 |
Reflection shell | Resolution: 1.46→1.49 Å / Redundancy: 1.2 % / Rmerge(I) obs: 0.136 / Mean I/σ(I) obs: 2.4 / % possible all: 70.6 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 1u72 Resolution: 1.9→26.32 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.902 / SU B: 4.365 / SU ML: 0.126 / Cross valid method: THROUGHOUT / ESU R: 0.209 / ESU R Free: 0.206 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 33.232 Å2
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Refinement step | Cycle: 1 / Resolution: 1.9→26.32 Å
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Refine LS restraints |
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