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Yorodumi- PDB-7aei: Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series -
+Open data
-Basic information
Entry | Database: PDB / ID: 7aei | ||||||
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Title | Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series | ||||||
Components | Epidermal growth factor receptor | ||||||
Keywords | CELL CYCLE / EGFR | ||||||
Function / homology | Function and homology information Complex I biogenesis / Respiratory electron transport / : / mitochondrial electron transport, NADH to ubiquinone / proton motive force-driven mitochondrial ATP synthesis / NADH dehydrogenase (ubiquinone) activity / aerobic respiration / electron transfer activity / mitochondrial inner membrane Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.65 Å | ||||||
Authors | Hargreaves, D. | ||||||
Citation | Journal: Cancer Res. / Year: 2019 Title: Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation Authors: Floch, N. / Finlay, M.R.V. / Bianco, A. / Bickerton, S. / Colclough, N. / Cross, D.A. / Cuomo, E.M. / Guerot, C.M. / Hargreaves, D. / Martin, M.J. / McKerrecher, D. / O'Neill, D.J. / Orme, J. ...Authors: Floch, N. / Finlay, M.R.V. / Bianco, A. / Bickerton, S. / Colclough, N. / Cross, D.A. / Cuomo, E.M. / Guerot, C.M. / Hargreaves, D. / Martin, M.J. / McKerrecher, D. / O'Neill, D.J. / Orme, J.P. / Rahi, A. / Smith, P.D. / Ward, R.A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7aei.cif.gz | 80.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7aei.ent.gz | 58.6 KB | Display | PDB format |
PDBx/mmJSON format | 7aei.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ae/7aei ftp://data.pdbj.org/pub/pdb/validation_reports/ae/7aei | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 37448.262 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: EGFR, ERBB, ERBB1, HER1 / Production host: Spodoptera frugiperda (fall armyworm) References: UniProt: P00533, receptor protein-tyrosine kinase |
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#2: Chemical | ChemComp-R85 / |
#3: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.27 Å3/Da / Density % sol: 62.43 % / Description: rhombohedral crystals |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion / pH: 7.5 / Details: Trisodium citrate 0.68M |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.9898 Å |
Detector | Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jun 3, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9898 Å / Relative weight: 1 |
Reflection | Resolution: 2.65→46.06 Å / Num. obs: 15041 / % possible obs: 99.8 % / Redundancy: 8.6 % / Biso Wilson estimate: 109.85 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.063 / Rpim(I) all: 0.023 / Rrim(I) all: 0.068 / Net I/σ(I): 17.5 / Num. measured all: 128862 |
Reflection shell | Resolution: 2.65→2.72 Å / Redundancy: 8.4 % / Rmerge(I) obs: 0.935 / Mean I/σ(I) obs: 1.7 / Num. measured all: 9128 / Num. unique obs: 1088 / CC1/2: 0.791 / Rpim(I) all: 0.341 / Rrim(I) all: 0.996 / Net I/σ(I) obs: 1.7 / % possible all: 98.2 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house Resolution: 2.65→46.06 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.947 / SU R Cruickshank DPI: 0.381 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.36 / SU Rfree Blow DPI: 0.249 / SU Rfree Cruickshank DPI: 0.256
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Displacement parameters | Biso max: 200.06 Å2 / Biso mean: 94.79 Å2 / Biso min: 52.45 Å2
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Refine analyze | Luzzati coordinate error obs: 0.38 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.65→46.06 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.65→2.68 Å / Rfactor Rfree error: 0 / Total num. of bins used: 37
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