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- PDB-4qmu: MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUOROPHE... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4qmu | ||||||
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Title | MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUOROPHENYL)CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE | ||||||
![]() | SERINE/THREONINE-PROTEIN KINASE 24 | ||||||
![]() | Transferase/transferase inhibitor / PROTEIN KINASE / MST3 / STK24 / STERILE 20-LIKE KINASE / ATP-BINDING / NUCLEOTIDE-BINDING / PHOSPHOPROTEIN / SERINE/THREONINE-TRANSFERASE / Transferase-transferase inhibitor complex | ||||||
Function / homology | ![]() Apoptotic execution phase / regulation of axon regeneration / execution phase of apoptosis / intrinsic apoptotic signaling pathway in response to oxidative stress / positive regulation of axon regeneration / Apoptotic cleavage of cellular proteins / cellular response to starvation / negative regulation of cell migration / cellular response to oxidative stress / protein autophosphorylation ...Apoptotic execution phase / regulation of axon regeneration / execution phase of apoptosis / intrinsic apoptotic signaling pathway in response to oxidative stress / positive regulation of axon regeneration / Apoptotic cleavage of cellular proteins / cellular response to starvation / negative regulation of cell migration / cellular response to oxidative stress / protein autophosphorylation / non-specific serine/threonine protein kinase / protein kinase activity / cadherin binding / Golgi membrane / protein phosphorylation / protein serine kinase activity / protein serine/threonine kinase activity / nucleolus / Golgi apparatus / signal transduction / extracellular exosome / nucleoplasm / ATP binding / nucleus / metal ion binding / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Olesen, S.H. / Watts, C. / Zhu, J.-Y. / Schonbrunn, E. | ||||||
![]() | ![]() Title: Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3). Authors: Olesen, S.H. / Zhu, J.Y. / Martin, M.P. / Schonbrunn, 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 | ![]() | 79 KB | Display | ![]() |
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PDB format | ![]() | 56.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 771 KB | Display | ![]() |
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Full document | ![]() | 773.9 KB | Display | |
Data in XML | ![]() | 14.9 KB | Display | |
Data in CIF | ![]() | 21.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4qmlC ![]() 4qmmC ![]() 4qmnC ![]() 4qmoC ![]() 4qmpC ![]() 4qmqC ![]() 4qmsC ![]() 4qmtC ![]() 4qmvC ![]() 4qmwC ![]() 4qmxC ![]() 4qmyC ![]() 4qmzC ![]() 4qnaC ![]() 4qo9C ![]() 3ckwS ![]() 4qmr 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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Details | monomer per ASU |
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Components
#1: Protein | Mass: 35023.934 Da / Num. of mol.: 1 / Fragment: unp residues 1-303 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q9Y6E0, non-specific serine/threonine protein kinase |
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#2: Chemical | ChemComp-SKE / |
#3: Chemical | ChemComp-MG / |
#4: Chemical | ChemComp-DMS / |
#5: Water | ChemComp-HOH / |
Sequence details | THE CRYSTALLIZ |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.1 Å3/Da / Density % sol: 41.34 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 12.5 mg/mL MST3, 1 mM JNJ-7706621, 25 mM TRIS, PH 8.0, 50 MM HEPES pH 7.5, 125 mM SODIUM CHLORIDE, 100 mM MAGNESIUM CHLORIDE, 15% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
-Data collection
Diffraction | Mean temperature: 93 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Feb 19, 2014 |
Radiation | Monochromator: ROSENBAUM-ROCK DOUBLE-CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.55→20 Å / Num. obs: 41913 / % possible obs: 99.1 % / Observed criterion σ(I): -3 / Redundancy: 3.6 % / Rsym value: 0.041 / Net I/σ(I): 42.5 |
Reflection shell | Resolution: 1.55→1.58 Å / Redundancy: 2.9 % / Mean I/σ(I) obs: 4.52 / Rsym value: 0.211 / % possible all: 91.4 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: pdb entry 3CKW Resolution: 1.546→19.619 Å / SU ML: 0.14 / σ(F): 1.36 / Phase error: 21.12 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.546→19.619 Å
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Refine LS restraints |
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LS refinement shell |
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