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- PDB-2yel: Crystal Structure of the First Bromodomain of Human Brd4 with the... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2yel | ||||||
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Title | Crystal Structure of the First Bromodomain of Human Brd4 with the inhibitor GW841819X | ||||||
![]() | HUMAN BRD4 | ||||||
![]() | SIGNALING PROTEIN / HISTONE / EPIGENETIC READER | ||||||
Function / homology | ![]() RNA polymerase II C-terminal domain binding / negative regulation of DNA damage checkpoint / P-TEFb complex binding / negative regulation by host of viral transcription / positive regulation of T-helper 17 cell lineage commitment / positive regulation of G2/M transition of mitotic cell cycle / histone reader activity / RNA polymerase II CTD heptapeptide repeat kinase activity / condensed nuclear chromosome / positive regulation of transcription elongation by RNA polymerase II ...RNA polymerase II C-terminal domain binding / negative regulation of DNA damage checkpoint / P-TEFb complex binding / negative regulation by host of viral transcription / positive regulation of T-helper 17 cell lineage commitment / positive regulation of G2/M transition of mitotic cell cycle / histone reader activity / RNA polymerase II CTD heptapeptide repeat kinase activity / condensed nuclear chromosome / positive regulation of transcription elongation by RNA polymerase II / transcription coregulator activity / lysine-acetylated histone binding / p53 binding / chromosome / regulation of inflammatory response / positive regulation of canonical NF-kappaB signal transduction / Potential therapeutics for SARS / transcription coactivator activity / transcription cis-regulatory region binding / chromatin remodeling / DNA damage response / chromatin binding / chromatin / regulation of transcription by RNA polymerase II / positive regulation of DNA-templated transcription / enzyme binding / positive regulation of transcription by RNA polymerase II / nucleoplasm / nucleus Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Chung, C.W. | ||||||
![]() | ![]() Title: Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains. Authors: Chung, C.W. / Coste, H. / White, J.H. / Mirguet, O. / Wilde, J. / Gosmini, R.L. / Delves, C. / Magny, S.M. / Woodward, R. / Hughes, S.A. / Boursier, E.V. / Flynn, H. / Bouillot, A.M. / ...Authors: Chung, C.W. / Coste, H. / White, J.H. / Mirguet, O. / Wilde, J. / Gosmini, R.L. / Delves, C. / Magny, S.M. / Woodward, R. / Hughes, S.A. / Boursier, E.V. / Flynn, H. / Bouillot, A.M. / Bamborough, P. / Brusq, J.M. / Gellibert, F.J. / Jones, E.J. / Riou, A.M. / Homes, P. / Martin, S.L. / Uings, I.J. / Toum, J. / Clement, C.A. / Boullay, A.B. / Grimley, R.L. / Blandel, F.M. / Prinjha, R.K. / Lee, K. / Kirilovsky, J. / Nicodeme, E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 72.6 KB | Display | ![]() |
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PDB format | ![]() | 53.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 822.2 KB | Display | ![]() |
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Full document | ![]() | 822.8 KB | Display | |
Data in XML | ![]() | 9.8 KB | Display | |
Data in CIF | ![]() | 14.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2ydwC ![]() 2yekC ![]() 2yemC ![]() 2ossS 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: 15099.380 Da / Num. of mol.: 1 / Fragment: N-TERMINAL BROMODOMAIN, RESIDUES 44-168 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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#2: Chemical | ChemComp-EDO / |
#3: Chemical | ChemComp-WSH / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.14 Å3/Da / Density % sol: 42.6 % / Description: NONE |
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Crystal grow | pH: 5.5 Details: 17.5% PEG 3350, 0.2 M (NH4)2SO4, 0.1 M BIS TRIS PH 5.5. |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() ![]() ![]() |
Detector | Date: Mar 17, 2009 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.0725 Å / Relative weight: 1 |
Reflection | Resolution: 1.65→44.31 Å / Num. obs: 16241 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 6.85 % / Biso Wilson estimate: 14.6 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 9.5 |
Reflection shell | Resolution: 1.62→1.71 Å / Redundancy: 6.9 % / Rmerge(I) obs: 0.39 / Mean I/σ(I) obs: 3.7 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2OSS Resolution: 1.65→44.32 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.953 / SU B: 4.42 / SU ML: 0.07 / Cross valid method: THROUGHOUT / ESU R: 0.101 / ESU R Free: 0.105 / Stereochemistry target values: MAXIMUM LIKELIHOOD / 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: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 22.153 Å2
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Refinement step | Cycle: LAST / Resolution: 1.65→44.32 Å
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