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Yorodumi- PDB-4ayq: Structure of The GH47 processing alpha-1,2-mannosidase from Caulo... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4ayq | ||||||
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Title | Structure of The GH47 processing alpha-1,2-mannosidase from Caulobacter strain K31 in complex with mannoimidazole | ||||||
Components | MANNOSYL-OLIGOSACCHARIDE 1,2-ALPHA-MANNOSIDASE | ||||||
Keywords | HYDROLASE / GLYCOSIDE HYDROLASE / GH47 / CAZY / ENZYME-CARBOHYDRATE INTERACTION / MANNOSE / GLYCOSIDASE INHIBITION / QUANTUM MECHANICS | ||||||
Function / homology | Function and homology information mannosyl-oligosaccharide 1,2-alpha-mannosidase / mannosyl-oligosaccharide 1,2-alpha-mannosidase activity / carbohydrate metabolic process / calcium ion binding / membrane Similarity search - Function | ||||||
Biological species | CAULOBACTER SP. (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.1 Å | ||||||
Authors | Thompson, A.J. / Dabin, J. / Iglesias-Fernandez, J. / Iglesias-Fernandez, A. / Dinev, Z. / Williams, S.J. / Siriwardena, A. / Moreland, C. / Hu, T.C. / Smith, D.K. ...Thompson, A.J. / Dabin, J. / Iglesias-Fernandez, J. / Iglesias-Fernandez, A. / Dinev, Z. / Williams, S.J. / Siriwardena, A. / Moreland, C. / Hu, T.C. / Smith, D.K. / Gilbert, H.J. / Rovira, C. / Davies, G.J. | ||||||
Citation | Journal: Angew.Chem.Int.Ed.Engl. / Year: 2012 Title: The Reaction Coordinate of a Bacterial Gh47 Alpha-Mannosidase: A Combined Quantum Mechanical and Structural Approach. Authors: Thompson, A.J. / Dabin, J. / Iglesias-Fernandez, J. / Ardevol, A. / Dinev, Z. / Williams, S.J. / Bande, O. / Siriwardena, A. / Moreland, C. / Hu, T.C. / Smith, D.K. / Gilbert, H.J. / Rovira, C. / Davies, G.J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4ayq.cif.gz | 225.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4ayq.ent.gz | 177.9 KB | Display | PDB format |
PDBx/mmJSON format | 4ayq.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 4ayq_validation.pdf.gz | 465.3 KB | Display | wwPDB validaton report |
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Full document | 4ayq_full_validation.pdf.gz | 466.8 KB | Display | |
Data in XML | 4ayq_validation.xml.gz | 26.3 KB | Display | |
Data in CIF | 4ayq_validation.cif.gz | 43.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ay/4ayq ftp://data.pdbj.org/pub/pdb/validation_reports/ay/4ayq | HTTPS FTP |
-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 50546.676 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) CAULOBACTER SP. (bacteria) / Strain: K31 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): TUNER References: UniProt: B0SWV2, mannosyl-oligosaccharide 1,2-alpha-mannosidase |
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-Non-polymers , 5 types, 836 molecules
#2: Chemical | #3: Chemical | ChemComp-NA / | #4: Chemical | ChemComp-MVL / ( | #5: Chemical | ChemComp-PEG / #6: Water | ChemComp-HOH / | |
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-Details
Sequence details | N-TERMINAL TRUNCATION |
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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: 1.97 Å3/Da / Density % sol: 37.8 % / Description: NONE |
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Crystal grow | pH: 6.5 Details: 0.2 M AMMONIUM ACTETATE, 0.1 M BIS-TRIS PH 6.5, 22% WT/VOL PEG 3350 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 12, 2012 / Details: MIRRORS |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9795 Å / Relative weight: 1 |
Reflection | Resolution: 1.1→46.41 Å / Num. obs: 154906 / % possible obs: 99.2 % / Observed criterion σ(I): 2 / Redundancy: 6.2 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 18.7 |
Reflection shell | Resolution: 1.1→1.16 Å / Redundancy: 4.9 % / Rmerge(I) obs: 0.28 / Mean I/σ(I) obs: 5.4 / % possible all: 94.2 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PREVIOUSLY SOLVED NATIVE STRUCTURE Resolution: 1.1→41.49 Å / Cor.coef. Fo:Fc: 0.987 / Cor.coef. Fo:Fc free: 0.983 / SU B: 0.5 / SU ML: 0.011 / Cross valid method: THROUGHOUT / ESU R: 0.02 / ESU R Free: 0.021 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
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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 mean: 8.403 Å2
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Refinement step | Cycle: LAST / Resolution: 1.1→41.49 Å
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Refine LS restraints |
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