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- PDB-2a3c: Crystal structure of Aspergillus fumigatus chitinase B1 in comple... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2a3c | ||||||
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Title | Crystal structure of Aspergillus fumigatus chitinase B1 in complex with pentoxifylline | ||||||
![]() | chitinase | ||||||
![]() | HYDROLASE / (beta-alpha)8 barrel / chitinase-pentoxifylline complex | ||||||
Function / homology | ![]() chitinase / chitinase activity / chitin catabolic process / chitin binding / polysaccharide catabolic process / extracellular region Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Rao, F.V. / Andersen, O.A. / Vora, K.A. / DeMartino, J.A. / van Aalten, D.M.F. | ||||||
![]() | ![]() 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: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 183.5 KB | Display | ![]() |
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PDB format | ![]() | 143.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 729.8 KB | Display | ![]() |
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Full document | ![]() | 734.6 KB | Display | |
Data in XML | ![]() | 36.5 KB | Display | |
Data in CIF | ![]() | 55.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2a3aC ![]() 2a3bC ![]() 2a3eC ![]() 1w9pS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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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.) ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-SO4 / #3: Chemical | ChemComp-PNX / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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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: ![]() |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Sep 6, 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→25 Å / Num. all: 86040 / Num. obs: 86040 / % possible obs: 94.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.7 % / Biso Wilson estimate: 30 Å2 / Rmerge(I) obs: 0.049 / Net I/σ(I): 20.1 |
Reflection shell | Resolution: 2→2.07 Å / Rmerge(I) obs: 0.384 / Mean I/σ(I) obs: 2.6 / Num. unique all: 7767 / % possible all: 85.5 |
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Processing
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Refinement | Method to determine structure: known phases Starting model: PDB entry 1W9P Resolution: 2.07→25 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: 53.3 Å2 / ksol: 0.358 e/Å3 | ||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 28.5 Å2 | ||||||||||||||||||||||||||||||||||||
Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.07→25 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.04 Å / Total num. of bins used: 17
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