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Yorodumi- PDB-4jl1: Crystal structure of a bacterial fucosidase with a multivalent im... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4jl1 | ||||||
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Title | Crystal structure of a bacterial fucosidase with a multivalent iminocyclitol inhibitor | ||||||
Components | alpha-L-fucosidase | ||||||
Keywords | HYDROLASE/HYDROLASE INHIBITOR / alpha-L-fucosidase / HYDROLASE-HYDROLASE INHIBITOR complex | ||||||
Function / homology | Function and homology information alpha-L-fucosidase activity / fucose metabolic process / glycoside catabolic process / lysosome Similarity search - Function | ||||||
Biological species | Bacteroides thetaiotaomicron (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.68 Å | ||||||
Authors | Wright, D.W. / Davies, G.J. | ||||||
Citation | Journal: EUR.J.ORG.CHEM. / Year: 2013 Title: Exploring a Multivalent Approach to alpha-L-Fucosidase Inhibition Authors: Moreno-Clavijo, E. / Carmona, A.T. / Moreno-Varga, A.J. / Molina, L. / Wright, D.W. / Davies, G.J. / Robina, I. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4jl1.cif.gz | 219.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4jl1.ent.gz | 171.2 KB | Display | PDB format |
PDBx/mmJSON format | 4jl1.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/jl/4jl1 ftp://data.pdbj.org/pub/pdb/validation_reports/jl/4jl1 | HTTPS FTP |
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-Related structure data
Related structure data | 4jl2C 4j27S S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: 0 / Ens-ID: 1 / Beg auth comp-ID: GLU / Beg label comp-ID: GLU / End auth comp-ID: LYS / End label comp-ID: LYS / Refine code: 0 / Auth seq-ID: 35 - 473 / Label seq-ID: 1 - 439
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-Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 52080.930 Da / Num. of mol.: 2 / Fragment: UNP residues 35-484 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacteroides thetaiotaomicron (bacteria) Strain: VPI-5482 / Plasmid: pET-YSBLIC / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q8A3I4 |
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-Non-polymers , 5 types, 1072 molecules
#2: Chemical | #3: Chemical | ChemComp-SO4 / #4: Chemical | ChemComp-IMD / #5: Chemical | #6: Water | ChemComp-HOH / | |
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-Details
Nonpolymer details | INHIBITOR LIGAND IS N,N',N"-(1,3,5-PHENYLENETRIS(METHYLENE))TRIS-[(2S,3S,4R,5S)-3,4-DIHYDROXY-5- ...INHIBITOR LIGAND IS N,N',N"-(1,3,5-PHENYLENET |
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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: 3.06 Å3/Da / Density % sol: 59.85 % |
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Crystal grow | Temperature: 291.5 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 85% dilution of (0.13M AS, 15% PEG6K, 0.1M imidazole pH 7), VAPOR DIFFUSION, HANGING DROP, temperature 291.5K |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: PSI PILATUS 6M / Detector: PIXEL / Date: Dec 12, 2011 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9763 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.68→48.707 Å / Num. all: 141254 / Num. obs: 141254 / % possible obs: 99 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.2 % / Rsym value: 0.095 / Net I/σ(I): 6.6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 4J27 Resolution: 1.68→48.707 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.96 / WRfactor Rfree: 0.2001 / WRfactor Rwork: 0.1701 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8371 / SU B: 2.252 / SU ML: 0.071 / SU R Cruickshank DPI: 0.0817 / SU Rfree: 0.0822 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.082 / ESU R Free: 0.082 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY. LIGAND "AGLYCON" IS SOMEWHAT UNRESOLVED, ATOMS THAT DO NOT FIT DENSITY HAVE BEEN DELETED
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 85.43 Å2 / Biso mean: 25.4304 Å2 / Biso min: 13.46 Å2
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Refinement step | Cycle: LAST / Resolution: 1.68→48.707 Å
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Refine LS restraints |
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Refine LS restraints NCS | Ens-ID: 1 / Number: 26894 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.07 Å / Weight position: 0.05
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LS refinement shell | Resolution: 1.68→1.724 Å / Total num. of bins used: 20
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