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Yorodumi- PDB-2a3a: Crystal structure of Aspergillus fumigatus chitinase B1 in comple... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2a3a | ||||||
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Title | Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline | ||||||
Components | chitinase | ||||||
Keywords | HYDROLASE / (beta-alpha)8 barrel / chitinase-theophylline complex | ||||||
Function / homology | Function and homology information chitinase / chitinase activity / chitin catabolic process / chitin binding / polysaccharide catabolic process / extracellular region Similarity search - Function | ||||||
Biological species | Aspergillus fumigatus (mold) | ||||||
Method | X-RAY DIFFRACTION / known phases / Resolution: 2.1 Å | ||||||
Authors | Rao, F.V. / Andersen, O.A. / Vora, K.A. / DeMartino, J.A. / van Aalten, D.M.F. | ||||||
Citation | Journal: Chem.Biol. / Year: 2005 Title: Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes. Authors: Rao, F.V. / Andersen, O.A. / Vora, K.A. / Demartino, J.A. / van Aalten, D.M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2a3a.cif.gz | 184.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2a3a.ent.gz | 144.9 KB | Display | PDB format |
PDBx/mmJSON format | 2a3a.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/a3/2a3a ftp://data.pdbj.org/pub/pdb/validation_reports/a3/2a3a | HTTPS FTP |
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-Related structure data
Related structure data | 2a3bC 2a3cC 2a3eC 1w9pS 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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-Components
#1: Protein | Mass: 47661.836 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aspergillus fumigatus (mold) / Plasmid: pLysS / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q873X9, chitinase #2: Chemical | ChemComp-SO4 / #3: Chemical | ChemComp-TEP / #4: Water | ChemComp-HOH / | |
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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: 3.6 Å3/Da / Density % sol: 66 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9.5 Details: Tris/HCl, Li2SO4, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 173 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5418 Å |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Sep 11, 2004 |
Radiation | Monochromator: mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.1→20 Å / Num. all: 78620 / Num. obs: 78620 / % possible obs: 99.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.3 % / Biso Wilson estimate: 31.2 Å2 / Rmerge(I) obs: 0.136 / Net I/σ(I): 13.1 |
Reflection shell | Resolution: 2.1→2.17 Å / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 2.6 / Num. unique all: 7728 / % possible all: 98 |
-Processing
Software |
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Refinement | Method to determine structure: known phases Starting model: PDB entry 1W9P Resolution: 2.1→20 Å / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 51.6 Å2 / ksol: 0.346 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 29.5 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.1→20 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.1→2.15 Å / Total num. of bins used: 15
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