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Yorodumi- PDB-3um6: Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3um6 | ||||||
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Title | Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP | ||||||
Components | Bifunctional dihydrofolate reductase-thymidylate synthase | ||||||
Keywords | OXIDOREDUCTASE / TRANSFERASE/INHIBITOR / MALARIAL DHFR-TS / CYCLOGUANIL / ANTIFOLATE / NAPDH / DUMP / TRANSFERASE-INHIBITOR COMPLEX | ||||||
Function / homology | Function and homology information thymidylate synthase activity / dTMP biosynthetic process / dihydrofolate reductase activity / tetrahydrofolate biosynthetic process / one-carbon metabolic process / methylation / nucleotide binding / mitochondrion / cytosol Similarity search - Function | ||||||
Biological species | Plasmodium falciparum (malaria parasite P. falciparum) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.65 Å | ||||||
Authors | Vanichtanankul, J. / Chitnumsub, P. / Kamchonwongpaisan, S. / Yuthavong, Y. | ||||||
Citation | Journal: Antimicrob.Agents Chemother. / Year: 2012 Title: Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Authors: Vanichtanankul, J. / Taweechai, S. / Uttamapinant, C. / Chitnumsub, P. / Vilaivan, T. / Yuthavong, Y. / Kamchonwongpaisan, S. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3um6.cif.gz | 246.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3um6.ent.gz | 195.7 KB | Display | PDB format |
PDBx/mmJSON format | 3um6.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/um/3um6 ftp://data.pdbj.org/pub/pdb/validation_reports/um/3um6 | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 71870.078 Da / Num. of mol.: 2 / Mutation: A16V, S108T Source method: isolated from a genetically manipulated source Source: (gene. exp.) Plasmodium falciparum (malaria parasite P. falciparum) Gene: dhfr-ts / Plasmid: pET17b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) References: UniProt: A7UD81, dihydrofolate reductase, thymidylate synthase #2: Chemical | #3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | Sequence details | 1. THE DOUBLE MUTATIONS (A16V, S108T) OF DHFR-TS IS FOUND IN PLASMODIUM FALCIPARUM STRAIN T9/94. 2. ...1. THE DOUBLE MUTATIONS (A16V, S108T) OF DHFR-TS IS FOUND IN PLASMODIUM | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.53 Å3/Da / Density % sol: 51.39 % / Mosaicity: 0.678 ° |
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Crystal grow | Temperature: 297 K / Method: microbatch / pH: 4.6 Details: 0.1mM sodium acetate, 25% (w/v) PEG 4000, 0.2M ammonium acetate, pH 4.6, microbatch, temperature 297K |
-Data collection
Diffraction | Mean temperature: 100 K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ROTATING ANODE / Type: ENRAF-NONIUS FR591 / Wavelength: 1.5418 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Detector: CCD / Date: Sep 17, 2010 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 2.65→30 Å / Num. obs: 43621 / % possible obs: 99.9 % / Redundancy: 8.1 % / Rmerge(I) obs: 0.079 / Χ2: 1.143 / Net I/σ(I): 23.6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell |
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-Phasing
Phasing | Method: molecular replacement |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.65→29.11 Å / Rfactor Rfree error: 0.006 / Occupancy max: 1 / Occupancy min: 1 / Data cutoff high absF: 216942.18 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Details: BULK SOLVENT MODEL USED
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 43.6773 Å2 / ksol: 0.35 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 90.31 Å2 / Biso mean: 48.5 Å2 / Biso min: 14.44 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.65→29.11 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.65→2.74 Å / Rfactor Rfree error: 0.023 / Total num. of bins used: 10
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Xplor file |
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