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Yorodumi- PDB-5olf: Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)... -
+Open data
-Basic information
Entry | Database: PDB / ID: 5olf | |||||||||
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Title | Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions in Living Cancer Cells | |||||||||
Components | GBA-ALA-CYS-ARG-PHE-PHE-CYS | |||||||||
Keywords | PEPTIDE BINDING PROTEIN / CXCR4 / IN-CELL NMR | |||||||||
Biological species | Homo sapiens (human) | |||||||||
Method | SOLUTION NMR / simulated annealing | |||||||||
Authors | Brancaccio, D. / Carotenuto, A. | |||||||||
Citation | Journal: J. Med. Chem. / Year: 2018 Title: Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells. Authors: Brancaccio, D. / Diana, D. / Di Maro, S. / Di Leva, F.S. / Tomassi, S. / Fattorusso, R. / Russo, L. / Scala, S. / Trotta, A.M. / Portella, L. / Novellino, E. / Marinelli, L. / Carotenuto, A. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5olf.cif.gz | 24.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5olf.ent.gz | 17 KB | Display | PDB format |
PDBx/mmJSON format | 5olf.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 5olf_validation.pdf.gz | 430.7 KB | Display | wwPDB validaton report |
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Full document | 5olf_full_validation.pdf.gz | 493.9 KB | Display | |
Data in XML | 5olf_validation.xml.gz | 11.1 KB | Display | |
Data in CIF | 5olf_validation.cif.gz | 9.8 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ol/5olf ftp://data.pdbj.org/pub/pdb/validation_reports/ol/5olf | HTTPS FTP |
-Related structure data
Similar structure data | |
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Other databases |
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-Links
-Assembly
Deposited unit |
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1 |
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NMR ensembles |
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-Components
#1: Protein/peptide | Mass: 909.089 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||||||||
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NMR experiment |
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-Sample preparation
Details | Type: micelle Contents: 2.0 mM NA peptide, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O Label: 1H_sample / Solvent system: 90% H2O/10% D2O | ||||||||||||
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Sample |
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Sample conditions | Ionic strength: 0 mM / Label: conditions_1 / pH: 5.5 / Pressure: 1 atm / Temperature: 298 K |
-NMR measurement
NMR spectrometer | Type: Varian INOVA / Manufacturer: Varian / Model: INOVA / Field strength: 600 MHz |
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-Processing
NMR software |
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Refinement | Method: simulated annealing / Software ordinal: 3 | ||||||||||||
NMR representative | Selection criteria: lowest energy | ||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 10 |