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Open data
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Basic information
Entry | Database: PDB / ID: 7b9l | ||||||
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Title | MEK1 in complex with compound 23 | ||||||
![]() | Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1 | ||||||
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Function / homology | ![]() epithelial cell proliferation involved in lung morphogenesis / positive regulation of endodermal cell differentiation / placenta blood vessel development / regulation of axon regeneration / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Kack, H. / Oster, L. | ||||||
![]() | ![]() Title: Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Authors: Di Fruscia, P. / Edfeldt, F. / Shamovsky, I. / Collie, G.W. / Aagaard, A. / Barlind, L. / Borjesson, U. / Hansson, E.L. / Lewis, R.J. / Nilsson, M.K. / Oster, L. / Pemberton, J. / Ripa, L. / ...Authors: Di Fruscia, P. / Edfeldt, F. / Shamovsky, I. / Collie, G.W. / Aagaard, A. / Barlind, L. / Borjesson, U. / Hansson, E.L. / Lewis, R.J. / Nilsson, M.K. / Oster, L. / Pemberton, J. / Ripa, L. / Storer, R.I. / Kack, H. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 264.9 KB | Display | ![]() |
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PDB format | ![]() | 209.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 7b3mC ![]() 7b7rC ![]() 7b94C ![]() 3e8nS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 36558.004 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: Q02750, ![]() |
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-Non-polymers , 6 types, 450 molecules ![](data/chem/img/ANP.gif)
![](data/chem/img/T4N.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/T4N.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | #4: Chemical | ChemComp-GOL / | ![]() #5: Chemical | ChemComp-SO4 / | ![]() #6: Chemical | #7: Water | ChemComp-HOH / | ![]() |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.26 Å3/Da / Density % sol: 45.55 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop Details: Crystals were obtained from hanging drops by mixing a 1:1 ratio of protein solution with well solution containing 2 M AmSO4, 0.1 M NaCl and 0.1 M Bis-tris pH 6.1-6.2 PH range: 6.1-6.2 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: May 14, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.7→79.1 Å / Num. obs: 473128 / % possible obs: 99.4 % / Redundancy: 6.4 % / CC1/2: 0.99 / Rmerge(I) obs: 0.039 / Net I/σ(I): 20.9 |
Reflection shell | Resolution: 1.7→1.74 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.6 / Mean I/σ(I) obs: 1.8 / Num. unique obs: 22824 / CC1/2: 0.79 / % possible all: 93 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 3E8N Resolution: 1.7→24.76 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.953 / SU R Cruickshank DPI: 0.103 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.109 / SU Rfree Blow DPI: 0.1 / SU Rfree Cruickshank DPI: 0.097
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Displacement parameters | Biso max: 131.48 Å2 / Biso mean: 40.17 Å2 / Biso min: 16.82 Å2
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Refine analyze | Luzzati coordinate error obs: 0.22 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.7→24.76 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.7→1.71 Å / Rfactor Rfree error: 0 / Total num. of bins used: 50
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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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