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- PDB-7e0o: Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1)... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7e0o | ||||||
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Title | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-1H-indazol-4-amine (1) | ||||||
![]() | Indoleamine 2,3-dioxygenase 1![]() | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Li, G.-B. / Ning, X.-L. | ||||||
Funding support | ![]()
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![]() | ![]() Title: X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. Authors: Ning, X.L. / Li, Y.Z. / Huo, C. / Deng, J. / Gao, C. / Zhu, K.R. / Wang, M. / Wu, Y.X. / Yu, J.L. / Ren, Y.L. / Luo, Z.Y. / Li, G. / Chen, Y. / Wang, S.Y. / Peng, C. / Yang, L.L. / Wang, Z.Y. ...Authors: Ning, X.L. / Li, Y.Z. / Huo, C. / Deng, J. / Gao, C. / Zhu, K.R. / Wang, M. / Wu, Y.X. / Yu, J.L. / Ren, Y.L. / Luo, Z.Y. / Li, G. / Chen, Y. / Wang, S.Y. / Peng, C. / Yang, L.L. / Wang, Z.Y. / Wu, Y. / Qian, S. / Li, G.B. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 163.6 KB | Display | ![]() |
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PDB format | ![]() | 125.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 7e0pC ![]() 7e0qC ![]() 7e0sC ![]() 7e0tC ![]() 7e0uC ![]() 5etwS 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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1 | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | ![]() Mass: 44110.754 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() #2: Chemical | #3: Chemical | ![]() Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.08 Å3/Da / Density % sol: 60 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 15% to 23% PEG 8000, 0.2M ammonium acetate |
-Data collection
Diffraction | Mean temperature: 195 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 X CdTe 1M / Detector: PIXEL / Date: Dec 10, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 3.337→71.652 Å / Num. obs: 15866 / % possible obs: 96.8 % / Redundancy: 13.37 % / CC1/2: 0.998 / Net I/σ(I): 12.2 |
Reflection shell | Resolution: 3.337→3.394 Å / Num. unique obs: 10709 / CC1/2: 0.902 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 5etw Resolution: 3.337→65.492 Å / SU ML: 0.51 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 36.82 / 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 192.04 Å2 / Biso mean: 104.7495 Å2 / Biso min: 54.61 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 3.337→65.492 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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