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Yorodumi- PDB-6aej: Crystal structure of human FTO in complex with small-molecule inh... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6aej | ||||||
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Title | Crystal structure of human FTO in complex with small-molecule inhibitors | ||||||
Components | Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO | ||||||
Keywords | OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX | ||||||
Function / homology | Function and homology information regulation of white fat cell proliferation / tRNA demethylase activity / Reversal of alkylation damage by DNA dioxygenases / mRNA N6-methyladenine demethylase / mRNA N6-methyladenosine dioxygenase activity / regulation of respiratory system process / regulation of lipid storage / regulation of brown fat cell differentiation / oxidative RNA demethylase activity / broad specificity oxidative DNA demethylase activity ...regulation of white fat cell proliferation / tRNA demethylase activity / Reversal of alkylation damage by DNA dioxygenases / mRNA N6-methyladenine demethylase / mRNA N6-methyladenosine dioxygenase activity / regulation of respiratory system process / regulation of lipid storage / regulation of brown fat cell differentiation / oxidative RNA demethylase activity / broad specificity oxidative DNA demethylase activity / snRNA processing / Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With 2-oxoglutarate as one donor, and incorporation of one atom of oxygen into each donor / RNA repair / DNA alkylation repair / temperature homeostasis / mRNA destabilization / regulation of multicellular organism growth / adipose tissue development / ferrous iron binding / transferase activity / nuclear speck / intracellular membrane-bounded organelle / nucleoplasm / nucleus / plasma membrane / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å | ||||||
Authors | Wang, Y. / Cao, R. / Peng, S. / Zhang, W. / Huang, N. | ||||||
Citation | Journal: Sci Transl Med / Year: 2019 Title: Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1. Authors: Peng, S. / Xiao, W. / Ju, D. / Sun, B. / Hou, N. / Liu, Q. / Wang, Y. / Zhao, H. / Gao, C. / Zhang, S. / Cao, R. / Li, P. / Huang, H. / Ma, Y. / Wang, Y. / Lai, W. / Ma, Z. / Zhang, W. / ...Authors: Peng, S. / Xiao, W. / Ju, D. / Sun, B. / Hou, N. / Liu, Q. / Wang, Y. / Zhao, H. / Gao, C. / Zhang, S. / Cao, R. / Li, P. / Huang, H. / Ma, Y. / Wang, Y. / Lai, W. / Ma, Z. / Zhang, W. / Huang, S. / Wang, H. / Zhang, Z. / Zhao, L. / Cai, T. / Zhao, Y.L. / Wang, F. / Nie, Y. / Zhi, G. / Yang, Y.G. / Zhang, E.E. / Huang, N. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6aej.cif.gz | 102.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6aej.ent.gz | 75.7 KB | Display | PDB format |
PDBx/mmJSON format | 6aej.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6aej_validation.pdf.gz | 779.3 KB | Display | wwPDB validaton report |
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Full document | 6aej_full_validation.pdf.gz | 786.5 KB | Display | |
Data in XML | 6aej_validation.xml.gz | 17.6 KB | Display | |
Data in CIF | 6aej_validation.cif.gz | 23.3 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ae/6aej ftp://data.pdbj.org/pub/pdb/validation_reports/ae/6aej | HTTPS FTP |
-Related structure data
Related structure data | 6ak4C 3lfmS 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
#1: Protein | Mass: 54121.973 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: FTO, KIAA1752 / Production host: Escherichia coli (E. coli) References: UniProt: Q9C0B1, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With 2-oxoglutarate as one donor, and incorporation of one atom of oxygen into each donor |
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#2: Chemical | ChemComp-7YC / ( |
#3: Chemical | ChemComp-ZN / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.04 Å3/Da / Density % sol: 59.51 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.6 Details: 10% (w/v) PEG 3350, 0.1M tri-sodium Citrate dehydrate pH5.6, 5.0mM 3-meT, 3.0mM NOG, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
-Data collection
Diffraction | Mean temperature: 298 K |
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Diffraction source | Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.9797 Å |
Detector | Type: RIGAKU RAXIS II / Detector: IMAGE PLATE / Date: Jul 1, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9797 Å / Relative weight: 1 |
Reflection | Resolution: 2.8→50 Å / Num. obs: 15756 / % possible obs: 99.9 % / Redundancy: 5.5 % / Net I/σ(I): 24 |
Reflection shell | Resolution: 2.8→2.85 Å |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3LFM Resolution: 2.8→50 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.95 / SU B: 0.006 / SU ML: 0 / Cross valid method: THROUGHOUT / ESU R: 0.302 / ESU R Free: 0.282 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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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: 81.625 Å2
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Refinement step | Cycle: 1 / Resolution: 2.8→50 Å
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LS refinement shell | Resolution: 2.794→2.867 Å / Total num. of bins used: 20
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