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- PDB-7lwg: Crystal structure of the BCL6 BTB domain in complex with OICR-12694 -
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Open data
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Basic information
Entry | Database: PDB / ID: 7lwg | ||||||
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Title | Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | ||||||
![]() | B-cell lymphoma 6 protein | ||||||
![]() | TRANSCRIPTION/INHIBITOR / immunity / inflammatory response / transcription repressor / TRANSCRIPTION-INHIBITOR complex | ||||||
Function / homology | ![]() regulation of memory T cell differentiation / negative regulation of mitotic cell cycle DNA replication / intronic transcription regulatory region sequence-specific DNA binding / negative regulation of isotype switching to IgE isotypes / negative regulation of plasma cell differentiation / negative regulation of T-helper 2 cell differentiation / isotype switching to IgE isotypes / negative regulation of mast cell cytokine production / regulation of germinal center formation / negative regulation of mononuclear cell proliferation ...regulation of memory T cell differentiation / negative regulation of mitotic cell cycle DNA replication / intronic transcription regulatory region sequence-specific DNA binding / negative regulation of isotype switching to IgE isotypes / negative regulation of plasma cell differentiation / negative regulation of T-helper 2 cell differentiation / isotype switching to IgE isotypes / negative regulation of mast cell cytokine production / regulation of germinal center formation / negative regulation of mononuclear cell proliferation / plasma cell differentiation / paraspeckles / germinal center formation / pyramidal neuron differentiation / regulation of immune system process / type 2 immune response / positive regulation of regulatory T cell differentiation / T-helper 2 cell differentiation / negative regulation of B cell apoptotic process / positive regulation of cell motility / negative regulation of Rho protein signal transduction / FOXO-mediated transcription of cell death genes / negative regulation of cell-matrix adhesion / regulation of T cell proliferation / negative regulation of Notch signaling pathway / TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain / B cell proliferation / regulation of cell differentiation / negative regulation of cellular senescence / Rho protein signal transduction / regulation of immune response / erythrocyte development / heterochromatin formation / positive regulation of B cell proliferation / regulation of cytokine production / positive regulation of neuron differentiation / cell-matrix adhesion / transcription corepressor binding / cell motility / cell morphogenesis / protein localization / negative regulation of cell growth / chromatin DNA binding / DNA-binding transcription repressor activity, RNA polymerase II-specific / sequence-specific double-stranded DNA binding / regulation of cell population proliferation / regulation of inflammatory response / actin cytoskeleton organization / spermatogenesis / Interleukin-4 and Interleukin-13 signaling / DNA-binding transcription factor binding / sequence-specific DNA binding / transcription by RNA polymerase II / inflammatory response / positive regulation of apoptotic process / RNA polymerase II cis-regulatory region sequence-specific DNA binding / DNA-binding transcription factor activity / negative regulation of DNA-templated transcription / DNA damage response / chromatin binding / nucleolus / Golgi apparatus / negative regulation of transcription by RNA polymerase II / nucleoplasm / identical protein binding / nucleus / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Kuntz, D.A. / Prive, G.G. | ||||||
![]() | ![]() Title: Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Authors: Mamai, A. / Chau, A.M. / Wilson, B.J. / Watson, I.D. / Joseph, B.B. / Subramanian, P.R. / Morshed, M.M. / Morin, J.A. / Prakesch, M.A. / Lu, T. / Connolly, P. / Kuntz, D.A. / Pomroy, N.C. / ...Authors: Mamai, A. / Chau, A.M. / Wilson, B.J. / Watson, I.D. / Joseph, B.B. / Subramanian, P.R. / Morshed, M.M. / Morin, J.A. / Prakesch, M.A. / Lu, T. / Connolly, P. / Kuntz, D.A. / Pomroy, N.C. / Poda, G. / Nguyen, K. / Marcellus, R. / Strathdee, G. / Theriault, B. / Subramaniam, R. / Mohammed, M. / Abibi, A. / Chan, M. / Winston, J. / Kiyota, T. / Undzys, E. / Aman, A. / Austin, N. / Du Jardin, M. / Packman, K. / Phillippar, U. / Attar, R. / Edwards, J. / O'Meara, J. / Uehling, D.E. / Al-Awar, R. / Prive, G.G. / Isaac, M.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 | ![]() | 175.5 KB | Display | ![]() |
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PDB format | ![]() | 141 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 994.4 KB | Display | ![]() |
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Full document | ![]() | 1001.4 KB | Display | |
Data in XML | ![]() | 15.4 KB | Display | |
Data in CIF | ![]() | 21.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 7lweC ![]() 7lwfC ![]() 7lzqC ![]() 7lzsC ![]() 3lb7 C: citing same article ( 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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Unit cell |
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Components
#1: Protein | Mass: 14415.693 Da / Num. of mol.: 2 / Fragment: BTB domain, residues 5-129 / Mutation: C8Q, C67R, C84N Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Production host: ![]() ![]() References: UniProt: P41182 #2: Chemical | #3: Chemical | #4: Chemical | ChemComp-UNX / #5: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.15 Å3/Da / Density % sol: 42.8 % |
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Crystal grow | Temperature: 293 K / Method: microbatch / pH: 5.2 Details: 10% PEG 6000, 0.1M Acetate:MES buffer pH 5.2, 10% DMSO, 50 mM CaCl2 with microseeding |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 26, 2017 |
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→53.11 Å / Num. obs: 57693 / % possible obs: 97 % / Redundancy: 4.4 % / Biso Wilson estimate: 10.4 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.066 / Rpim(I) all: 0.035 / Rrim(I) all: 0.075 / Net I/σ(I): 9.4 |
Reflection shell | Resolution: 1.3→1.32 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.432 / Mean I/σ(I) obs: 2.9 / Num. unique obs: 2862 / CC1/2: 0.868 / Rpim(I) all: 0.237 / Rrim(I) all: 0.495 / % possible all: 94.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3LB7 ![]() 3lb7 Resolution: 1.3→53.11 Å / SU ML: 0.14 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 19.66 / 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→53.11 Å
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Refine LS restraints |
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LS refinement shell |
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