+Open data
-Basic information
Entry | Database: PDB / ID: 7z5w | ||||||
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Title | ROS1 with AstraZeneca ligand 1 | ||||||
Components | Proto-oncogene tyrosine-protein kinase ROS | ||||||
Keywords | TRANSFERASE / Virtual Screening / Potent Selective / ROS1 / Kinase Inhibitors | ||||||
Function / homology | Function and homology information columnar/cuboidal epithelial cell development / regulation of TOR signaling / cell surface receptor protein tyrosine kinase signaling pathway / transmembrane receptor protein tyrosine kinase activity / regulation of ERK1 and ERK2 cascade / regulation of cell growth / receptor protein-tyrosine kinase / spermatogenesis / protein phosphatase binding / protein tyrosine kinase activity ...columnar/cuboidal epithelial cell development / regulation of TOR signaling / cell surface receptor protein tyrosine kinase signaling pathway / transmembrane receptor protein tyrosine kinase activity / regulation of ERK1 and ERK2 cascade / regulation of cell growth / receptor protein-tyrosine kinase / spermatogenesis / protein phosphatase binding / protein tyrosine kinase activity / cell differentiation / receptor complex / protein phosphorylation / ATP binding / membrane / plasma membrane Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.254 Å | ||||||
Authors | Hargreaves, D. | ||||||
Funding support | 1items
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Citation | Journal: J.Chem.Inf.Model. / Year: 2022 Title: Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors. Authors: Petrovic, D. / Scott, J.S. / Bodnarchuk, M.S. / Lorthioir, O. / Boyd, S. / Hughes, G.M. / Lane, J. / Wu, A. / Hargreaves, D. / Robinson, J. / Sadowski, J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7z5w.cif.gz | 125.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7z5w.ent.gz | 95.3 KB | Display | PDB format |
PDBx/mmJSON format | 7z5w.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7z5w_validation.pdf.gz | 1.2 MB | Display | wwPDB validaton report |
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Full document | 7z5w_full_validation.pdf.gz | 1.2 MB | Display | |
Data in XML | 7z5w_validation.xml.gz | 21.9 KB | Display | |
Data in CIF | 7z5w_validation.cif.gz | 30.7 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/z5/7z5w ftp://data.pdbj.org/pub/pdb/validation_reports/z5/7z5w | HTTPS FTP |
-Related structure data
Related structure data | 7z5xC 4uxlS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-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: 37650.953 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ROS1, MCF3, ROS / Production host: Spodoptera frugiperda (fall armyworm) References: UniProt: P08922, receptor protein-tyrosine kinase #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Description: plate like |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 6.66 Details: 11% peg3350, 200mM AmSO4, PCTP 100mM pH 6.66. Grown in 15well plate. Seeded with previous crystals. ATP/Mg 10mM |
-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: 0.98 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 20, 2019 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.98 Å / Relative weight: 1 |
Reflection | Resolution: 2.25→42.77 Å / Num. obs: 25992 / % possible obs: 99.5 % / Redundancy: 4.6 % / CC1/2: 1 / Rmerge(I) obs: 0.089 / Net I/σ(I): 0.998 |
Reflection shell | Resolution: 2.25→2.31 Å / Rmerge(I) obs: 1.339 / Num. unique obs: 1817 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4UXL Resolution: 2.254→42.77 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.912 / SU R Cruickshank DPI: 0.38 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.373 / SU Rfree Blow DPI: 0.254 / SU Rfree Cruickshank DPI: 0.259
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Displacement parameters | Biso max: 99.79 Å2 / Biso mean: 62.52 Å2 / Biso min: 39.28 Å2
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Refine analyze | Luzzati coordinate error obs: 0.32 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.254→42.77 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.254→2.27 Å / Rfactor Rfree error: 0
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