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Yorodumi- PDB-7z6u: Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methy... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7z6u | ||||||
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Title | Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | ||||||
Components |
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Keywords | TRANSFERASE / SERINE KINASE / KINASE / COMPLEX / PIM1 / PIM / PIM-1 / INHIBITOR / TUMORIGENISIS / CANCER / PIMTIDE / PROTO ONCOGEN / ATP / PHOSPHORYLATION / APOPTOSIS / CELL CYCLE | ||||||
Function / homology | non-specific serine/threonine protein kinase / Chem-IJB / Isoform 1 of Serine/threonine-protein kinase pim-1 Function and homology information | ||||||
Biological species | Homo sapiens (human) synthetic construct (others) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.28 Å | ||||||
Authors | Hochban, P.M.M. / Heine, A. / Diederich, W.E. | ||||||
Funding support | Germany, 1items
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Citation | Journal: Eur.J.Med.Chem. / Year: 2023 Title: Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase. Authors: Heyder, L. / Hochban, P.M.M. / Taylor, C. / Chevillard, F. / Siefker, C. / Iking, C. / Borchardt, H. / Aigner, A. / Klebe, G. / Heine, A. / Kolb, P. / Diederich, W.E. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7z6u.cif.gz | 152 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7z6u.ent.gz | 98.6 KB | Display | PDB format |
PDBx/mmJSON format | 7z6u.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7z6u_validation.pdf.gz | 702.6 KB | Display | wwPDB validaton report |
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Full document | 7z6u_full_validation.pdf.gz | 702.4 KB | Display | |
Data in XML | 7z6u_validation.xml.gz | 12.9 KB | Display | |
Data in CIF | 7z6u_validation.cif.gz | 17.8 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/z6/7z6u ftp://data.pdbj.org/pub/pdb/validation_reports/z6/7z6u | HTTPS FTP |
-Related structure data
Related structure data | 7qb2C 7qfmC 8afrC 5ndtS C: citing same article (ref.) S: Starting model for refinement |
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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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Unit cell |
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-Components
#1: Protein | Mass: 35712.578 Da / Num. of mol.: 1 / Mutation: R250G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PIM1 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: P11309-1, non-specific serine/threonine protein kinase |
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#2: Protein/peptide | Mass: 1592.850 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) |
#3: Chemical | ChemComp-GOL / |
#4: Chemical | ChemComp-IJB / |
#5: 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: 3.1 Å3/Da / Density % sol: 60.5 % |
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Crystal grow | Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 100 mM bis-tris-propane (pH 7.0), 10% ethylene glycol, 0.3% DMSO, 20% PEG3350, 200 mM MgOAc PH range: 6.8-7.2 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 29, 2021 / Details: Sagitally bended Si111-crystal |
Radiation | Monochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 2.28→48.899 Å / Num. obs: 19985 / % possible obs: 99.8 % / Redundancy: 11.4 % / Biso Wilson estimate: 42.56 Å2 / CC1/2: 1 / Rsym value: 0.059 / Net I/σ(I): 27.9 |
Reflection shell | Resolution: 2.28→2.41 Å / Redundancy: 11.6 % / Mean I/σ(I) obs: 5.28 / Num. unique obs: 3159 / CC1/2: 1 / Rsym value: 0.46 / % possible all: 98.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5NDT Resolution: 2.28→36.19 Å / SU ML: 0.2638 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 19.9585 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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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 mean: 47.77 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.28→36.19 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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