+Open data
-Basic information
Entry | Database: PDB / ID: 7jxu | |||||||||
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Title | Structure of monobody 32 human MLKL pseudokinase domain complex | |||||||||
Components |
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Keywords | TRANSFERASE / pseudokinase / monobody / complex / necroptosis | |||||||||
Function / homology | Function and homology information execution phase of necroptosis / Microbial modulation of RIPK1-mediated regulated necrosis / necroptotic signaling pathway / TRP channels / RIPK1-mediated regulated necrosis / protein homotrimerization / necroptotic process / Regulation of necroptotic cell death / cell junction / defense response to virus ...execution phase of necroptosis / Microbial modulation of RIPK1-mediated regulated necrosis / necroptotic signaling pathway / TRP channels / RIPK1-mediated regulated necrosis / protein homotrimerization / necroptotic process / Regulation of necroptotic cell death / cell junction / defense response to virus / cell surface receptor signaling pathway / protein-containing complex binding / protein kinase binding / ATP binding / identical protein binding / nucleus / plasma membrane / cytosol / cytoplasm Similarity search - Function | |||||||||
Biological species | Homo sapiens (human) synthetic construct (others) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.44 Å | |||||||||
Authors | Meng, Y. / Garnish, S.E. / Koide, A. / Koide, S. / Czabotar, P.E. / Murphy, J.M. | |||||||||
Funding support | Australia, 2items
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Citation | Journal: Nat Commun / Year: 2021 Title: Conformational interconversion of MLKL and disengagement from RIPK3 precede cell death by necroptosis. Authors: Garnish, S.E. / Meng, Y. / Koide, A. / Sandow, J.J. / Denbaum, E. / Jacobsen, A.V. / Yeung, W. / Samson, A.L. / Horne, C.R. / Fitzgibbon, C. / Young, S.N. / Smith, P.P.C. / Webb, A.I. / ...Authors: Garnish, S.E. / Meng, Y. / Koide, A. / Sandow, J.J. / Denbaum, E. / Jacobsen, A.V. / Yeung, W. / Samson, A.L. / Horne, C.R. / Fitzgibbon, C. / Young, S.N. / Smith, P.P.C. / Webb, A.I. / Petrie, E.J. / Hildebrand, J.M. / Kannan, N. / Czabotar, P.E. / Koide, S. / Murphy, J.M. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7jxu.cif.gz | 160.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7jxu.ent.gz | 125.5 KB | Display | PDB format |
PDBx/mmJSON format | 7jxu.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/jx/7jxu ftp://data.pdbj.org/pub/pdb/validation_reports/jx/7jxu | HTTPS FTP |
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-Related structure data
Related structure data | 7jw7C 4m67S 5n7eS C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 32736.750 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: MLKL / Plasmid: pFastBac Htb / Cell line (production host): Sf21 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: Q8NB16 #2: Antibody | Mass: 10891.090 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Plasmid: pPROEX / Production host: Escherichia coli BL21 (bacteria) #3: Chemical | ChemComp-EDO / #4: Water | ChemComp-HOH / | Has ligand of interest | N | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.958467 Å3/Da / Density % sol: 58.45024 % |
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Crystal grow | Temperature: 281.15 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1 M Bis-Tris chloride, pH 6.5, 20 % w/v PEG monomethyl ether 5000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 5, 2020 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9537 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 2.44→49.2 Å / Num. obs: 37642 / % possible obs: 99.7 % / Redundancy: 7.1 % / CC1/2: 0.995 / Rmerge(I) obs: 0.102 / Rpim(I) all: 0.041 / Rrim(I) all: 0.11 / Net I/σ(I): 9.5 / Num. measured all: 266899 / Scaling rejects: 11 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4M67, 5N7E Resolution: 2.44→42.31 Å / SU ML: 0.36 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 28.65 / 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 124.57 Å2 / Biso mean: 63.388 Å2 / Biso min: 30.69 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.44→42.31 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14
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