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Yorodumi- PDB-8aoo: Fucosylated mixed-chirality linear peptide FHP31 bound to the fuc... -
+Open data
-Basic information
Entry | Database: PDB / ID: 8aoo | |||||||||
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Title | Fucosylated mixed-chirality linear peptide FHP31 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.2 Angstrom resolution. | |||||||||
Components |
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Keywords | ANTIBIOTIC / Antimicrobial peptide / mixed-chirality / fucose-binding lectin | |||||||||
Function / homology | Function and homology information single-species biofilm formation / carbohydrate binding / metal ion binding Similarity search - Function | |||||||||
Biological species | Pseudomonas aeruginosa PAO1 (bacteria) synthetic construct (others) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.18 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 | 8aoo.cif.gz | 202.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb8aoo.ent.gz | Display | PDB format | |
PDBx/mmJSON format | 8aoo.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 8aoo_validation.pdf.gz | 1.7 MB | Display | wwPDB validaton report |
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Full document | 8aoo_full_validation.pdf.gz | 1.7 MB | Display | |
Data in XML | 8aoo_validation.xml.gz | 25.7 KB | Display | |
Data in CIF | 8aoo_validation.cif.gz | 39.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ao/8aoo ftp://data.pdbj.org/pub/pdb/validation_reports/ao/8aoo | HTTPS FTP |
-Related structure data
Related structure data | 8an9C 8anoC 8anrC 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
#1: Protein | Mass: 11734.707 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1 Gene: lecB, PA3361 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q9HYN5 #2: Polypeptide(D) | Mass: 1322.833 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) #3: Chemical | ChemComp-CA / #4: Sugar | ChemComp-ZDC / #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: 2.06 Å3/Da / Density % sol: 40.2 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 0.2 M Ammonium acetate, 0.1 M HEPES pH 7.5, 25% w/v 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: 1.18→44.88 Å / Num. obs: 235325 / % possible obs: 86.5 % / Redundancy: 1.16 % / CC1/2: 0.999 / Rrim(I) all: 0.044 / Net I/σ(I): 20.68 |
Reflection shell | Resolution: 1.18→1.19 Å / Mean I/σ(I) obs: 2.48 / Num. unique obs: 15432 / CC1/2: 0.812 / Rrim(I) all: 0.465 / % possible all: 35 |
-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: 1.18→44.88 Å / SU ML: 0.07 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 14.25 / 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: 60.13 Å2 / Biso mean: 15.382 Å2 / Biso min: 6.46 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.18→44.88 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30
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