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Yorodumi- PDB-5l4n: Leishmania major Pteridine reductase 1 (PTR1) in complex with com... -
+Open data
-Basic information
Entry | Database: PDB / ID: 5l4n | ||||||
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Title | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1 | ||||||
Components | Pteridine reductase 1 | ||||||
Keywords | OXIDOREDUCTASE / Leishmania major / Pteridine reductase 1 / PTR1 | ||||||
Function / homology | Function and homology information pteridine reductase / 6,7-dihydropteridine reductase activity / pteridine reductase activity / tetrahydrobiopterin biosynthetic process / response to methotrexate / oxidoreductase activity / cytosol Similarity search - Function | ||||||
Biological species | Leishmania major (eukaryote) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.35 Å | ||||||
Authors | Dello Iacono, L. / Di Pisa, F. / Pozzi, C. / Landi, G. / Mangani, S. | ||||||
Funding support | Italy, 1items
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Citation | Journal: Molecules / Year: 2017 Title: Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity. Authors: Di Pisa, F. / Landi, G. / Dello Iacono, L. / Pozzi, C. / Borsari, C. / Ferrari, S. / Santucci, M. / Santarem, N. / Cordeiro-da-Silva, A. / Moraes, C.B. / Alcantara, L.M. / Fontana, V. / ...Authors: Di Pisa, F. / Landi, G. / Dello Iacono, L. / Pozzi, C. / Borsari, C. / Ferrari, S. / Santucci, M. / Santarem, N. / Cordeiro-da-Silva, A. / Moraes, C.B. / Alcantara, L.M. / Fontana, V. / Freitas-Junior, L.H. / Gul, S. / Kuzikov, M. / Behrens, B. / Pohner, I. / Wade, R.C. / Costi, M.P. / Mangani, S. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5l4n.cif.gz | 223.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5l4n.ent.gz | 177.8 KB | Display | PDB format |
PDBx/mmJSON format | 5l4n.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/l4/5l4n ftp://data.pdbj.org/pub/pdb/validation_reports/l4/5l4n | HTTPS FTP |
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-Related structure data
Related structure data | 5k6aC 5l42C 2bfaS C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
-Protein , 1 types, 4 molecules ABCD
#1: Protein | Mass: 30456.580 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Leishmania major (eukaryote) / Gene: PTR1, HMTXR, L1063.01, LmjF23.0270, LmjF_23_0270 / Plasmid: pET-15b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q01782, pteridine reductase |
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-Non-polymers , 8 types, 576 molecules
#2: Chemical | #3: Chemical | ChemComp-NDP / #4: Chemical | ChemComp-GOL / | #5: Chemical | ChemComp-ACT / | #6: Chemical | ChemComp-PEG / | #7: Chemical | ChemComp-PGE / | #8: Chemical | #9: Water | ChemComp-HOH / | |
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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: 2.61 Å3/Da / Density % sol: 52.9 % / Description: Orthorhombic crystals (clusters) |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop Details: Protein solution: 12.5 mg/mL in 20 mM Sodium Acetate pH5.3 and 10 mM DTT. Crystallisation buffer: 12% PEG 4600, 100 mM Sodium Acetate buffer pH 5.5 and 120-160 mM Calcium Acetate PH range: 5.3-5.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å |
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Oct 18, 2014 |
Radiation | Monochromator: DCM / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9795 Å / Relative weight: 1 |
Reflection | Resolution: 2.35→94.7 Å / Num. obs: 54151 / % possible obs: 95.3 % / Observed criterion σ(I): 2 / Redundancy: 3.4 % / Biso Wilson estimate: 17.2 Å2 / Rmerge(I) obs: 0.129 / Net I/σ(I): 7.5 |
Reflection shell | Resolution: 2.35→2.48 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.431 / Mean I/σ(I) obs: 2.7 / % possible all: 97.1 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2BFA Resolution: 2.35→82.97 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.92 / SU B: 6.834 / SU ML: 0.155 / Cross valid method: THROUGHOUT / ESU R: 0.282 / ESU R Free: 0.217 / 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: 24.154 Å2
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Refinement step | Cycle: LAST / Resolution: 2.35→82.97 Å
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