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Yorodumi- PDB-5l3e: LSD1-CoREST1 in complex with quinazoline-derivative reversible in... -
+Open data
-Basic information
Entry | Database: PDB / ID: 5l3e | ||||||||||||||||||||||||||||||||||||
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Title | LSD1-CoREST1 in complex with quinazoline-derivative reversible inhibitor | ||||||||||||||||||||||||||||||||||||
Components |
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Keywords | OXIDOREDUCTASE/REPRESSOR / OXIDOREDUCTASE-REPRESSOR complex / LSD1 / KDM1A / CoREST1 / chromatin / epigenetic | ||||||||||||||||||||||||||||||||||||
Function / homology | Function and homology information positive regulation of megakaryocyte differentiation / guanine metabolic process / [histone H3]-N6,N6-dimethyl-L-lysine4 FAD-dependent demethylase / protein demethylation / FAD-dependent H3K4me/H3K4me3 demethylase activity / demethylase activity / telomeric repeat-containing RNA binding / regulation of DNA methylation-dependent heterochromatin formation / muscle cell development / histone H3K4 demethylase activity ...positive regulation of megakaryocyte differentiation / guanine metabolic process / [histone H3]-N6,N6-dimethyl-L-lysine4 FAD-dependent demethylase / protein demethylation / FAD-dependent H3K4me/H3K4me3 demethylase activity / demethylase activity / telomeric repeat-containing RNA binding / regulation of DNA methylation-dependent heterochromatin formation / muscle cell development / histone H3K4 demethylase activity / positive regulation of neural precursor cell proliferation / neuron maturation / MRF binding / regulation of androgen receptor signaling pathway / DNA repair complex / DNA repair-dependent chromatin remodeling / nuclear androgen receptor binding / regulation of double-strand break repair via homologous recombination / positive regulation of neuroblast proliferation / negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator / positive regulation of stem cell proliferation / negative regulation of DNA binding / histone H3K9 demethylase activity / negative regulation of DNA damage response, signal transduction by p53 class mediator / histone deacetylase complex / positive regulation of cell size / histone demethylase activity / NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux / response to fungicide / cellular response to cAMP / transcription repressor complex / erythrocyte differentiation / nuclear receptor coactivator activity / negative regulation of protein binding / Regulation of PTEN gene transcription / positive regulation of protein ubiquitination / promoter-specific chromatin binding / HDACs deacetylate histones / cellular response to gamma radiation / Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3 / HDMs demethylate histones / negative regulation of DNA-binding transcription factor activity / positive regulation of neuron projection development / cerebral cortex development / transcription corepressor activity / cellular response to UV / regulation of protein localization / p53 binding / flavin adenine dinucleotide binding / chromatin organization / positive regulation of cold-induced thermogenesis / Factors involved in megakaryocyte development and platelet production / DNA-binding transcription factor binding / Estrogen-dependent gene expression / transcription regulator complex / RNA polymerase II-specific DNA-binding transcription factor binding / Potential therapeutics for SARS / chromosome, telomeric region / transcription coactivator activity / oxidoreductase activity / negative regulation of gene expression / negative regulation of DNA-templated transcription / chromatin binding / chromatin / regulation of transcription by RNA polymerase II / negative regulation of transcription by RNA polymerase II / enzyme binding / positive regulation of transcription by RNA polymerase II / protein-containing complex / nucleoplasm / identical protein binding / nucleus Similarity search - Function | ||||||||||||||||||||||||||||||||||||
Biological species | Homo sapiens (human) | ||||||||||||||||||||||||||||||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å | ||||||||||||||||||||||||||||||||||||
Authors | Speranzini, V. / Rotili, D. / Ciossani, G. / Pilotto, S. / Forgione, M. / Lucidi, A. / Forneris, F. / Velankar, S. / Mai, A. / Mattevi, A. | ||||||||||||||||||||||||||||||||||||
Funding support | Italy, United States, 11items
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Citation | Journal: Sci Adv / Year: 2016 Title: Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features. Authors: Speranzini, V. / Rotili, D. / Ciossani, G. / Pilotto, S. / Marrocco, B. / Forgione, M. / Lucidi, A. / Forneris, F. / Mehdipour, P. / Velankar, S. / Mai, A. / Mattevi, A. | ||||||||||||||||||||||||||||||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5l3e.cif.gz | 183.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5l3e.ent.gz | 139.9 KB | Display | PDB format |
PDBx/mmJSON format | 5l3e.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/l3/5l3e ftp://data.pdbj.org/pub/pdb/validation_reports/l3/5l3e | HTTPS FTP |
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-Related structure data
Related structure data | 5l3fC 5l3gC 5lbqC 2v1dS 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: 81279.438 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: KDM1A, AOF2, KDM1, KIAA0601, LSD1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): RP plus / References: UniProt: O60341, Oxidoreductases | ||
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#2: Protein | Mass: 20244.824 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: RCOR1, KIAA0071, RCOR / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta / References: UniProt: Q9UKL0 | ||
#3: Chemical | ChemComp-FAD / | ||
#4: Chemical | ChemComp-E11 / #5: Chemical | ChemComp-NA / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density % sol: 82 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 1.3 M Na/K Tartrate, 100 mM ADA |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å |
Detector | Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Feb 20, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.8→98.57 Å / Num. obs: 60074 / % possible obs: 99.8 % / Redundancy: 5 % / CC1/2: 0.994 / Rmerge(I) obs: 0.134 / Net I/σ(I): 8.3 |
Reflection shell | Resolution: 2.8→2.87 Å / Redundancy: 5.1 % / Rmerge(I) obs: 1.377 / Mean I/σ(I) obs: 1.1 / % possible all: 99.4 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2V1D Resolution: 2.8→98.57 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.943 / SU B: 11.601 / SU ML: 0.203 / Cross valid method: THROUGHOUT / ESU R: 0.252 / ESU R Free: 0.211 / 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: 72.636 Å2
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Refinement step | Cycle: 1 / Resolution: 2.8→98.57 Å
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