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Open data
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Basic information
Entry | Database: PDB / ID: 2xtk | ||||||
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Title | ChiA1 from Aspergillus fumigatus in complex with acetazolamide | ||||||
![]() | CLASS III CHITINASE CHIA1 | ||||||
![]() | HYDROLASE / GH18 | ||||||
Function / homology | ![]() chitinase / chitinase activity / chitin catabolic process / chitin binding / polysaccharide catabolic process / side of membrane / extracellular region / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Schuettelkopf, A.W. / van Aalten, D.M.F. | ||||||
![]() | ![]() Title: Acetazolamide-Based Fungal Chitinase Inhibitors. Authors: Schuttelkopf, A.W. / Gros, L. / Blair, D.E. / Frearson, J.A. / Van Aalten, D.M.F. / Gilbert, I.H. | ||||||
History |
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Remark 700 | SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 140.7 KB | Display | ![]() |
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PDB format | ![]() | 111.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 468.6 KB | Display | ![]() |
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Full document | ![]() | 472.9 KB | Display | |
Data in XML | ![]() | 27.6 KB | Display | |
Data in CIF | ![]() | 40.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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 on special symmetry positions |
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Noncrystallographic symmetry (NCS) | NCS oper: (Code: given Matrix: (-0.956702, -0.25278, 0.144306), Vector: |
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Components
#1: Protein | Mass: 34086.906 Da / Num. of mol.: 2 / Fragment: RESIDUES 29-337 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | #3: Chemical | ChemComp-PO4 / #4: Water | ChemComp-HOH / | Sequence details | EXPRESSED CONSTRUCT INCLUDES RESIDUES 29 TO 337 ONLY. PHE28 IS GENERATED BY THE CLONING SITE ...EXPRESSED CONSTRUCT INCLUDES RESIDUES 29 TO 337 ONLY. PHE28 IS GENERATED BY THE CLONING SITE PRECEDING THE INSERT. | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.74 Å3/Da / Density % sol: 67 % / Description: NONE |
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Crystal grow | Details: 0.42-0.58 M NAH2PO4, 0.83-0.74 M K2HPO4 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 4r / Detector: CCD / Date: Apr 11, 2007 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.931 Å / Relative weight: 1 |
Reflection | Resolution: 2→20 Å / Num. obs: 67879 / % possible obs: 98.1 % / Observed criterion σ(I): 0 / Redundancy: 4 % / Biso Wilson estimate: 22.5 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 13.5 |
Reflection shell | Resolution: 2→2.05 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.52 / Mean I/σ(I) obs: 2.5 / % possible all: 92.9 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: AFCHIA1 APOSTRUCTURE TO BE DEPOSITED Resolution: 2→19.8 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.924 / SU B: 4.49 / SU ML: 0.119 / Cross valid method: THROUGHOUT / ESU R: 0.154 / ESU R Free: 0.145 / 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: 27.157 Å2
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Refinement step | Cycle: LAST / Resolution: 2→19.8 Å
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Refine LS restraints |
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