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Open data
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Basic information
Entry | Database: PDB / ID: 7pqv | ||||||
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Title | MEK1 IN COMPLEX WITH COMPOUND 7 | ||||||
![]() | 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 | ![]() ![]() ![]() | ||||||
![]() | Moebitz, H. | ||||||
Funding support | 1items
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![]() | ![]() Title: Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action. Authors: Poddutoori, R. / Aardalen, K. / Aithal, K. / Barahagar, S.S. / Belliappa, C. / Bock, M. / Chelur, S. / Gerken, A. / Gopinath, S. / Gruenenfelder, B. / Kiffe, M. / Krishnaswami, M. / ...Authors: Poddutoori, R. / Aardalen, K. / Aithal, K. / Barahagar, S.S. / Belliappa, C. / Bock, M. / Chelur, S. / Gerken, A. / Gopinath, S. / Gruenenfelder, B. / Kiffe, M. / Krishnaswami, M. / Langowski, J. / Madapa, S. / Narayanan, K. / Pandit, C. / Panigrahi, S.K. / Perrone, M. / Potakamuri, R.K. / Ramachandra, M. / Ramanathan, A. / Ramos, R. / Sager, E. / Samajdar, S. / Subramanya, H.S. / Thimmasandra, D.S. / Venetsanakos, E. / Mobitz, 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 | ![]() | 84.8 KB | Display | ![]() |
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PDB format | ![]() | 60.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 |
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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 38507.414 Da / Num. of mol.: 1 / Fragment: KINASE DOMAIN Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: Q02750, ![]() | ||||||
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#2: Chemical | ChemComp-80C / | ||||||
#3: Chemical | #4: Chemical | ChemComp-MG / | #5: Water | ChemComp-HOH / | ![]() Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.24 Å3/Da / Density % sol: 54 % |
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Crystal grow![]() | Temperature: 310 K / Method: batch mode Details: The purified protein was used in crystallisation trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallisation conditions identified using ...Details: The purified protein was used in crystallisation trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallisation conditions identified using literature data. Condi- tions initially obtained have been optimised using standard strategies, systematically varying parameters critically influencing crystallisation, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations. |
-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: May 2, 2011 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.13→66.82 Å / Num. obs: 22886 / % possible obs: 97.2 % / Redundancy: 5.7 % / Rrim(I) all: 0.081 / Rsym value: 0.075 / Net I/σ(I): 14.66 |
Reflection shell | Resolution: 2.13→2.3 Å / Redundancy: 5.9 % / Mean I/σ(I) obs: 3.07 / Num. unique obs: 4328 / Rrim(I) all: 0.479 / Rsym value: 0.44 / % possible all: 95.6 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: NONE Resolution: 2.13→66.82 Å / Cor.coef. Fo:Fc: 0.937 / Cor.coef. Fo:Fc free: 0.905 / SU B: 7.929 / SU ML: 0.195 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.259 / ESU R Free: 0.223 / 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: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 81.22 Å2 / Biso mean: 34.619 Å2 / Biso min: 17.76 Å2
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Refinement step | Cycle: final / Resolution: 2.13→66.82 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.13→2.185 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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