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Yorodumi- PDB-8anr: Fucosylated alternate chirality linear peptide FHP30 bound to the... -
+Open data
-Basic information
Entry | Database: PDB / ID: 8anr | |||||||||
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Title | Fucosylated alternate chirality linear peptide FHP30 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.6 Angstrom resolution. | |||||||||
Components |
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Keywords | ANTIBIOTIC / Antimicrobial peptide / alpha helix / mixed-chirality / fucose-binding lectin | |||||||||
Function / homology | Lectin, sugar-binding / Calcium-mediated lectin / Calcium-mediated lectin superfamily / Fucose-binding lectin II (PA-IIL) / single-species biofilm formation / carbohydrate binding / metal ion binding / Chem-ZDC / Fucose-binding lectin PA-IIL Function and homology information | |||||||||
Biological species | Pseudomonas aeruginosa PAO1 (bacteria) synthetic construct (others) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.62 Å | |||||||||
Authors | Personne, H. / Stocker, A. / Reymond, J.-L. | |||||||||
Funding support | European Union, Switzerland, 2items
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Citation | Journal: J.Med.Chem. / Year: 2023 Title: To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. Authors: Personne, H. / Paschoud, T. / Fulgencio, S. / Baeriswyl, S. / Kohler, T. / van Delden, C. / Stocker, A. / Javor, S. / Reymond, J.L. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 8anr.cif.gz | 114.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb8anr.ent.gz | 87.6 KB | Display | PDB format |
PDBx/mmJSON format | 8anr.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 8anr_validation.pdf.gz | 1.1 MB | Display | wwPDB validaton report |
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Full document | 8anr_full_validation.pdf.gz | 1.1 MB | Display | |
Data in XML | 8anr_validation.xml.gz | 14.3 KB | Display | |
Data in CIF | 8anr_validation.cif.gz | 20.8 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/an/8anr ftp://data.pdbj.org/pub/pdb/validation_reports/an/8anr | HTTPS FTP |
-Related structure data
Related structure data | 8an9C 8anoC 8aooC 1oxcS 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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Unit cell |
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Components on special symmetry positions |
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-Components
#1: Protein | Mass: 11734.707 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Gene: lecB, PA3361 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q9HYN5 #2: Protein/peptide | Mass: 1322.833 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) #3: Chemical | ChemComp-CA / #4: Sugar | #5: 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 | Density Matthews: 2.44 Å3/Da / Density % sol: 49.55 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.2 M Ammonium citrate tribasic pH 7.0, 20% polyethylene glycol 3350 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1.000023 Å |
Detector | Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Dec 13, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.000023 Å / Relative weight: 1 |
Reflection | Resolution: 1.618→45 Å / Num. obs: 63963 / % possible obs: 100 % / Redundancy: 13.85 % / CC1/2: 0.999 / Rrim(I) all: 0.152 / Net I/σ(I): 15.46 |
Reflection shell | Resolution: 1.618→1.626 Å / Redundancy: 13.43 % / Mean I/σ(I) obs: 0.98 / Num. unique obs: 10328 / CC1/2: 0.378 / % possible all: 99.9 |
-Phasing
Phasing | Method: molecular replacement |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1OXC Resolution: 1.62→45 Å / SU ML: 0.16 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 18.62 / 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: 83.09 Å2 / Biso mean: 27.4004 Å2 / Biso min: 14.63 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.62→45 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 12 / % reflection obs: 100 %
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