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- PDB-6dq7: LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6dq7 | ||||||
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Title | LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid | ||||||
![]() | Linked KDM5A Jmj Domain | ||||||
![]() | OXIDOREDUCTASE/INHIBITOR / DEMETHYLASE INHIBITION / OXIDOREDUCTASE-INHIBITOR complex | ||||||
Function / homology | ![]() facultative heterochromatin formation / [histone H3]-trimethyl-L-lysine4 demethylase / histone H3K4me/H3K4me2/H3K4me3 demethylase activity / regulation of DNA-binding transcription factor activity / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Horton, J.R. / Cheng, X. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Structure-based Engineering of Reversible Covalent Inhibitors Against Histone Lysine Demethylase 5A Authors: Horton, J.R. / Liu, X. / Woodcock, C.B. / Shanks, J. / Zhang, X. / Rai, G. / Mott, B. / Jansen, D.J. / Kales, S. / Henderson, M.J. / Pohida, K. / Fang, Y. / Hu, X. / Jadhav, A. / Maloney, D. ...Authors: Horton, J.R. / Liu, X. / Woodcock, C.B. / Shanks, J. / Zhang, X. / Rai, G. / Mott, B. / Jansen, D.J. / Kales, S. / Henderson, M.J. / Pohida, K. / Fang, Y. / Hu, X. / Jadhav, A. / Maloney, D. / Hall, M.D. / Simeonov, A. / Fu, H. / Vertino, P.M. / Cheng, X. #1: ![]() Title: Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds. Authors: Horton, J.R. / Liu, X. / Gale, M. / Wu, L. / Shanks, J.R. / Zhang, X. / Webber, P.J. / Bell, J.S. / Kales, S.C. / Mott, B.T. / Rai, G. / Jansen, D.J. / Henderson, M.J. / Urban, D.J. / Hall, ...Authors: Horton, J.R. / Liu, X. / Gale, M. / Wu, L. / Shanks, J.R. / Zhang, X. / Webber, P.J. / Bell, J.S. / Kales, S.C. / Mott, B.T. / Rai, G. / Jansen, D.J. / Henderson, M.J. / Urban, D.J. / Hall, M.D. / Simeonov, A. / Maloney, D.J. / Johns, M.A. / Fu, H. / Jadhav, A. / Vertino, P.M. / Yan, Q. / Cheng, X. #2: ![]() Title: Characterization of a Linked Jumonji Domain of the KDM5/JARID1 Family of Histone H3 Lysine 4 Demethylases. Authors: Horton, J.R. / Engstrom, A. / Zoeller, E.L. / Liu, X. / Shanks, J.R. / Zhang, X. / Johns, M.A. / Vertino, P.M. / Fu, H. / Cheng, X. #3: ![]() Title: Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. Authors: Horton, J.R. / Liu, X. / Wu, L. / Zhang, K. / Shanks, J. / Zhang, X. / Rai, G. / Mott, B.T. / Jansen, D.J. / Kales, S.C. / Henderson, M.J. / Pohida, K. / Fang, Y. / Hu, X. / Jadhav, A. / ...Authors: Horton, J.R. / Liu, X. / Wu, L. / Zhang, K. / Shanks, J. / Zhang, X. / Rai, G. / Mott, B.T. / Jansen, D.J. / Kales, S.C. / Henderson, M.J. / Pohida, K. / Fang, Y. / Hu, X. / Jadhav, A. / Maloney, D.J. / Hall, M.D. / Simeonov, A. / Fu, H. / Vertino, P.M. / Yan, Q. / Cheng, X. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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PDBx/mmCIF format | ![]() | 142.1 KB | Display | ![]() |
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PDB format | ![]() | 107.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5ivbS 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
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 37944.836 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: P29375, ![]() |
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-Non-polymers , 5 types, 206 molecules ![](data/chem/img/H6M.gif)
![](data/chem/img/MN.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/MN.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-H6M / |
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#3: Chemical | ChemComp-MN / |
#4: Chemical | ChemComp-EDO / ![]() |
#5: Chemical | ChemComp-GOL / ![]() |
#6: Water | ChemComp-HOH / ![]() |
-Details
Nonpolymer details | unexpectedly, we did not observe the terminal cyano-3-methylbut moiety of compound N45 (PDB ...unexpectedly, we did not observe the terminal cyano-3-methylbut moiety of compound N45 (PDB chemical component H6M) in the complex structure with KDM5A. It is unclear whether exposure to X-ray radiation influences the reactivity of the cyanoacrylate group or if other unknown chemical reactions could occur under the crystallization conditions. The inhibitor is modeled as if some hydrolysis has occurred. |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.25 Å3/Da / Density % sol: 45.35 % |
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Crystal grow![]() | Temperature: 289 K / Method: vapor diffusion, sitting drop Details: 1.2-1.35 M (NH4)2SO4, 0.1 M Tris-HCl (pH 8.6-9.2) 0-20% glycerol 25 mM (Na/K) dibasic/monobasic phosphate PH range: 8.6-9.2 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: RAYONIX MX-300 / Detector: CCD / Date: Feb 13, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.85→33.14 Å / Num. obs: 28578 / % possible obs: 99.5 % / Redundancy: 5 % / Rmerge(I) obs: 0.076 / Rpim(I) all: 0.037 / Net I/σ(I): 19.2 |
Reflection shell | Resolution: 1.85→1.92 Å / Redundancy: 4.4 % / Rmerge(I) obs: 0.593 / Mean I/σ(I) obs: 2.3 / Num. unique obs: 2696 / CC1/2: 0.833 / Rpim(I) all: 0.299 / % possible all: 95.7 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 5IVB Resolution: 1.852→33.14 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 22.32
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Refinement step | Cycle: LAST / Resolution: 1.852→33.14 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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