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- PDB-6ffm: Crystal Structure of Human KEAP1 BTB Domain in Complex with isoxa... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6ffm | ||||||
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Title | Crystal Structure of Human KEAP1 BTB Domain in Complex with isoxazoline-based inhibitor | ||||||
![]() | Kelch-like ECH-associated protein 1 | ||||||
![]() | ![]() ![]() | ||||||
Function / homology | ![]() negative regulation of response to oxidative stress / regulation of epidermal cell differentiation / Nuclear events mediated by NFE2L2 / Cul3-RING ubiquitin ligase complex / centriolar satellite / ubiquitin-like ligase-substrate adaptor activity / cellular response to interleukin-4 / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Moniot, S. / Steegborn, C. | ||||||
![]() | ![]() Title: Effects of 3-Bromo-4,5-dihydroisoxazole Derivatives on Nrf2 Activation and Heme Oxygenase-1 Expression. Authors: Pinto, A. / El Ali, Z. / Moniot, S. / Tamborini, L. / Steegborn, C. / Foresti, R. / De Micheli, C. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 92.3 KB | Display | ![]() |
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PDB format | ![]() | 71.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4cxiS S: Starting model for refinement |
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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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Unit cell |
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Components
#1: Protein | Mass: 15206.571 Da / Num. of mol.: 1 / Mutation: S172A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Details (production host): N-term His-tag cleavable with TEV protease Production host: ![]() ![]() ![]() |
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#2: Chemical | ChemComp-D8N / ~{ |
#3: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.27 Å3/Da / Density % sol: 45.87 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 25-28 % PEG 4000, 0.1 M Tris-HCl pH 8.0 and 0.2 M lithium sulfate |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 16, 2016 |
Radiation | Monochromator: KMC-1 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.2→44.202 Å / Num. obs: 7968 / % possible obs: 98.73 % / Redundancy: 5.9 % / Biso Wilson estimate: 50.25 Å2 / CC1/2: 1 / Rrim(I) all: 0.1492 / Net I/σ(I): 9.33 |
Reflection shell | Resolution: 2.2→2.279 Å / Redundancy: 6.4 % / Mean I/σ(I) obs: 0.57 / Num. unique obs: 752 / CC1/2: 0.33 / Rrim(I) all: 3.161 / % possible all: 99.08 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 4cxi Resolution: 2.2→44.202 Å / SU ML: 0.48 / Cross valid method: FREE R-VALUE / Phase error: 37.61
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.2→44.202 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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