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Yorodumi- PDB-7cxw: Structural insights into novel mechanisms of inhibition of the ma... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7cxw | |||||||||
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Title | Structural insights into novel mechanisms of inhibition of the major b-carbonic anhydrase CafB from the pathogenic fungus Aspergillus fumigatus (C116 flipped form) | |||||||||
Components | Carbonic anhydrase | |||||||||
Keywords | LYASE / b-class carbonic anhydrase / Zinc metalloenzyme / CafB / Aspergillus fumigatus / oxidative inhibition / zinc-free inactivation | |||||||||
Function / homology | Function and homology information cellular response to carbon dioxide / carbon utilization / carbonic anhydrase / carbonate dehydratase activity / cellular response to oxidative stress / zinc ion binding / cytoplasm Similarity search - Function | |||||||||
Biological species | Neosartorya fumigata (mold) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å | |||||||||
Authors | Jin, M.S. / Kim, S. / Yeon, J. / Sung, J. / Kim, N.J. / Hong, S. | |||||||||
Funding support | Korea, Republic Of, 2items
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Citation | Journal: J.Struct.Biol. / Year: 2021 Title: Structural insights into novel mechanisms of inhibition of the major beta-carbonic anhydrase CafB from the pathogenic fungus Aspergillus fumigatus. Authors: Kim, S. / Yeon, J. / Sung, J. / Kim, N.J. / Hong, S. / Jin, M.S. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7cxw.cif.gz | 103.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7cxw.ent.gz | 78 KB | Display | PDB format |
PDBx/mmJSON format | 7cxw.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/cx/7cxw ftp://data.pdbj.org/pub/pdb/validation_reports/cx/7cxw | HTTPS FTP |
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-Related structure data
Related structure data | 7cxxC 7cxyC 4o1kS 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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Unit cell |
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Components on special symmetry positions |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: THR / Beg label comp-ID: THR / End auth comp-ID: ALA / End label comp-ID: ALA / Refine code: 0 / Auth seq-ID: 10 - 225 / Label seq-ID: 10 - 225
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-Components
#1: Protein | Mass: 26090.652 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100) (mold) Strain: ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100 / Gene: AFUA_8G06550 / Production host: Escherichia coli (E. coli) / References: UniProt: A4DA32, carbonic anhydrase #2: Chemical | #3: 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: 2.66 Å3/Da / Density % sol: 53.73 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, sitting drop Details: 0.1 M Tris-HCl pH 7.0-8.5 28-30% (w/v) polyethylene glycol 2000 (PEG2000) 0.1 M magnesium acetate |
-Data collection
Diffraction | Mean temperature: 80 K / Serial crystal experiment: N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: PAL/PLS / Beamline: 5C (4A) / Wavelength: 0.97926 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 1, 2019 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.97926 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 2.2→50 Å / Num. obs: 27978 / % possible obs: 99.9 % / Redundancy: 8.8 % / Rmerge(I) obs: 0.141 / Rpim(I) all: 0.049 / Rrim(I) all: 0.15 / Χ2: 0.643 / Net I/σ(I): 5.3 / Num. measured all: 246179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4O1K Resolution: 2.2→41.08 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.948 / SU B: 5.919 / SU ML: 0.143 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.217 / ESU R Free: 0.179 / 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 max: 143.28 Å2 / Biso mean: 47.749 Å2 / Biso min: 24.39 Å2
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Refinement step | Cycle: final / Resolution: 2.2→41.08 Å
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Refine LS restraints |
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Refine LS restraints NCS | Ens-ID: 1 / Number: 6657 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.11 Å / Weight position: 0.05
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LS refinement shell | Resolution: 2.204→2.261 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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