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- PDB-4qmv: MST3 IN COMPLEX WITH PF-03814735, N-{2-[(1S,4R)-6-{[4-(CYCLOBUTYL... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4qmv | ||||||
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Title | MST3 IN COMPLEX WITH PF-03814735, N-{2-[(1S,4R)-6-{[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]AMINO}-1,2,3,4-TETRAHYDRO-1,4-EPIMINONAPHTHALEN-9-YL]-2-OXOETHYL}ACETAMIDE | ||||||
![]() | SERINE/THREONINE-PROTEIN KINASE 24![]() | ||||||
![]() | Transferase/transferase inhibitor / ![]() ![]() ![]() | ||||||
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 / response to hydrogen peroxide / 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 / response to hydrogen peroxide / protein autophosphorylation / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() 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 | ![]() | 76.5 KB | Display | ![]() |
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PDB format | ![]() | 55.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4qmlC ![]() 4qmmC ![]() 4qmnC ![]() 4qmoC ![]() 4qmpC ![]() 4qmqC ![]() 4qmsC ![]() 4qmtC ![]() 4qmuC ![]() 4qmwC ![]() 4qmxC ![]() 4qmyC ![]() 4qmzC ![]() 4qnaC ![]() 4qo9C ![]() 3ckwS 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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1 |
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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: RESIDUES 1-303 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: Q9Y6E0, ![]() | ||||
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#2: Chemical | ChemComp-34W / | ||||
#3: Chemical | ![]() #4: Water | ChemComp-HOH / | ![]() Sequence details | THE CRYSTALLIZ | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.55 Å3/Da / Density % sol: 51.71 % |
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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 PF-03814735, 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 225 mm CCD / Detector: CCD / Date: Mar 26, 2014 |
Radiation | Monochromator: ROSENBAUM-ROCK DOUBLE-CRYSTAL SI(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.4→20 Å / Num. obs: 13859 / % possible obs: 99.5 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / Rsym value: 0.052 / Net I/σ(I): 21.93 |
Reflection shell | Resolution: 2.4→2.46 Å / Redundancy: 3.8 % / Mean I/σ(I) obs: 4.34 / Rsym value: 0.315 / % possible all: 99.8 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: pdb entry 3CKW Resolution: 2.4→19.767 Å / SU ML: 0.3 / σ(F): 1.36 / Phase error: 23.8 / 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: 2.4→19.767 Å
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Refine LS restraints |
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LS refinement shell |
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