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- PDB-3irm: Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase CO... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3irm | ||||||
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Title | Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH Cycloguanil | ||||||
![]() | Bifunctional dihydrofolate reductase-thymidylate synthase | ||||||
![]() | OXIDOREDUCTASE / TRANSFERASE / Trypanosoma cruzi / DHFR-TS antifolate complex / Methyltransferase / Multifunctional enzyme / NADP / Nucleotide biosynthesis / One-carbon metabolism | ||||||
Function / homology | ![]() thymidylate synthase / thymidylate synthase activity / dTMP biosynthetic process / dihydrofolate reductase / dihydrofolate reductase activity / tetrahydrofolate biosynthetic process / one-carbon metabolic process / methylation / mitochondrion / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Chitnumsub, P. / Yuvaniyama, J. / Yuthavong, Y. | ||||||
![]() | ![]() Title: Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase Authors: Chitnumsub, P. / Yuvaniyama, J. / Vilaivan, T. / Vanichtanankul, J. / Kamchonwongpaisan, S. / Yuthavong, Y. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 425.4 KB | Display | ![]() |
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PDB format | ![]() | 345.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.4 MB | Display | ![]() |
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Full document | ![]() | 1.5 MB | Display | |
Data in XML | ![]() | 82.1 KB | Display | |
Data in CIF | ![]() | 112.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3invSC ![]() 3irnC ![]() 3iroC 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: 58928.121 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q27793, dihydrofolate reductase, thymidylate synthase #2: Chemical | ChemComp-1CY / #3: Chemical | ChemComp-PO4 / #4: Chemical | ChemComp-ACT / #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.23 Å3/Da / Density % sol: 44.8 % |
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Crystal grow | Temperature: 297 K / Method: microbatch / pH: 5.6 Details: PEG4000, NH4OAc, pH 5.6, microbatch, temperature 297K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Nov 21, 2005 |
Radiation | Monochromator: mirror / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9 Å / Relative weight: 1 |
Reflection | Resolution: 2.1→29.97 Å / Num. obs: 109675 / % possible obs: 91.6 % / Observed criterion σ(F): 0 / Redundancy: 2.8 % / Biso Wilson estimate: 31 Å2 / Limit h max: 35 / Limit h min: -38 / Limit k max: 78 / Limit k min: -38 / Limit l max: 37 / Limit l min: 0 / Observed criterion F max: 2584695.41 / Observed criterion F min: 19.3 / Rsym value: 0.103 / Χ2: 0.887 / Net I/σ(I): 9.2 |
Reflection shell | Resolution: 2.1→2.18 Å / Redundancy: 2.6 % / Num. unique all: 9560 / Rsym value: 0.408 / Χ2: 0.521 / % possible all: 79.8 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: A partially refined structure of 3INV Resolution: 2.1→29.97 Å / Rfactor Rfree error: 0.003 / Occupancy max: 1 / Occupancy min: 1 / Isotropic thermal model: Overall / Cross valid method: THROUGHOUT / Stereochemistry target values: Engh & Huber
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Solvent computation | Solvent model: CNS bulk solvent model used / Bsol: 51.5073 Å2 / ksol: 0.4 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 90.27 Å2 / Biso mean: 34.07 Å2 / Biso min: 13 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.1→29.97 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION
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