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Yorodumi- PDB-7dt6: Crystal structure of V30M mutated transthyretin in complex with p... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7dt6 | ||||||
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Title | Crystal structure of V30M mutated transthyretin in complex with purpurin | ||||||
Components | Transthyretin | ||||||
Keywords | TRANSPORT PROTEIN / Inhibitor / Complex / T4-binding / amyloidosis | ||||||
Function / homology | Function and homology information Retinoid cycle disease events / The canonical retinoid cycle in rods (twilight vision) / thyroid hormone binding / purine nucleobase metabolic process / Non-integrin membrane-ECM interactions / Retinoid metabolism and transport / hormone activity / azurophil granule lumen / Amyloid fiber formation / Neutrophil degranulation ...Retinoid cycle disease events / The canonical retinoid cycle in rods (twilight vision) / thyroid hormone binding / purine nucleobase metabolic process / Non-integrin membrane-ECM interactions / Retinoid metabolism and transport / hormone activity / azurophil granule lumen / Amyloid fiber formation / Neutrophil degranulation / extracellular space / extracellular exosome / extracellular region / identical protein binding Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.3 Å | ||||||
Authors | Kitakami, R. / Yokoyama, T. / Mizuguchi, M. | ||||||
Citation | Journal: Bioorg.Med.Chem. / Year: 2021 Title: Inhibitory activities of anthraquinone and xanthone derivatives against transthyretin amyloidogenesis. Authors: Kitakami, R. / Inui, K. / Nakagawa, Y. / Sawai, Y. / Katayama, W. / Yokoyama, T. / Okada, T. / Kanamitsu, K. / Nakagawa, S. / Toyooka, N. / Mizuguchi, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7dt6.cif.gz | 110.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7dt6.ent.gz | 82.3 KB | Display | PDB format |
PDBx/mmJSON format | 7dt6.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7dt6_validation.pdf.gz | 783.2 KB | Display | wwPDB validaton report |
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Full document | 7dt6_full_validation.pdf.gz | 784.6 KB | Display | |
Data in XML | 7dt6_validation.xml.gz | 13.4 KB | Display | |
Data in CIF | 7dt6_validation.cif.gz | 19.2 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/dt/7dt6 ftp://data.pdbj.org/pub/pdb/validation_reports/dt/7dt6 | HTTPS FTP |
-Related structure data
Related structure data | 7dt3C 7dt5C 7dt8C 7ejqC 7ejrC 4pweS S: Starting model for refinement C: citing same article (ref.) |
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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 on special symmetry positions |
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-Components
#1: Protein | Mass: 17342.582 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: TTR, PALB / Production host: Escherichia coli (E. coli) / References: UniProt: P02766 #2: Chemical | ChemComp-9TF / | #3: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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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: 1.68 Å3/Da / Density % sol: 26.94 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: PEG400, CaC2l, NaOAc |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: Photon Factory / Beamline: BL-5A / Wavelength: 1 Å |
Detector | Type: ADSC QUANTUM 270 / Detector: CCD / Date: Jun 18, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.3→42.9 Å / Num. obs: 56091 / % possible obs: 96 % / Redundancy: 6.3 % / Rpim(I) all: 0.025 / Rrim(I) all: 0.076 / Net I/σ(I): 15.5 |
Reflection shell | Resolution: 1.3→1.35 Å / Mean I/σ(I) obs: 1.8 / Num. unique obs: 5685 / Rpim(I) all: 0.492 / Rrim(I) all: 0.994 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4pwe Resolution: 1.3→30.28 Å / SU ML: 0.14 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 21.57 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.3→30.28 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: -22.6458 Å / Origin y: 13.0601 Å / Origin z: -15.8112 Å
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Refinement TLS group | Selection details: not water and not resname PDB |