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Open data
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Basic information
Entry | Database: PDB / ID: 2xvp | ||||||
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Title | ChiA1 from Aspergillus fumigatus, apostructure | ||||||
![]() | CLASS III CHITINASE CHIA1 | ||||||
![]() | HYDROLASE / GH18 / TIM BARREL / ASPERGILLOSIS | ||||||
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: Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor. Authors: Rush, C.L. / Schuettelkopf, A.W. / Hurtado-Guerrero, R. / Blair, D.E. / Ibrahim, A.F.M. / Desvergnes, S. / Eggleston, I.M. / Van Aalten, D.M.F. | ||||||
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 | ![]() | 271.8 KB | Display | ![]() |
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PDB format | ![]() | 222.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 442 KB | Display | ![]() |
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Full document | ![]() | 443.3 KB | Display | |
Data in XML | ![]() | 28.7 KB | Display | |
Data in CIF | ![]() | 44.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2xucC ![]() 2xvnC ![]() 2uy2S C: citing same article ( S: Starting model for refinement |
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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 on special symmetry positions |
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Noncrystallographic symmetry (NCS) | NCS oper: (Code: given Matrix: (-0.957354, -0.256074, 0.13379), 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 | ChemComp-PO4 / #3: Water | ChemComp-HOH / | Nonpolymer details | PO4 A 1338 IS ON A SPECIAL POSITION (SEE REMARK 375) AND HAS BEEN BUILT WITH ATOMS OMITTED (SEE ...PO4 A 1338 IS ON A SPECIAL POSITION (SEE REMARK 375) AND HAS BEEN BUILT WITH ATOMS OMITTED (SEE REMARK 610). COMPLETE SET OF ATOMS IS SYMMETRY-GENERATED (SEE ALSO REMARK 500 SUBTOPIC: CLOSE CONTACTS). | Sequence details | EXPRESSED CONSTRUCT INCLUDES RESIDUES 29 TO 337 ONLY. PHE28 OF CHAIN A IS GENERATED BY THE CLONING ...EXPRESSED CONSTRUCT INCLUDES RESIDUES 29 TO 337 ONLY. PHE28 OF CHAIN A 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: 3.8 Å3/Da / Density % sol: 68 % / Description: NONE |
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Crystal grow | Details: 0.42M-0.58M NAH2PO4, 0.83M-0.74M 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: 69723 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 4.1 % / Biso Wilson estimate: 20.7 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 10.8 |
Reflection shell | Resolution: 2→2.05 Å / Redundancy: 4 % / Rmerge(I) obs: 0.44 / Mean I/σ(I) obs: 2.6 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2UY2 Resolution: 2→19.92 Å / Cor.coef. Fo:Fc: 0.937 / Cor.coef. Fo:Fc free: 0.908 / SU B: 7.162 / SU ML: 0.089 / Cross valid method: THROUGHOUT / ESU R: 0.145 / ESU R Free: 0.142 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 21.411 Å2
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Refinement step | Cycle: LAST / Resolution: 2→19.92 Å
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Refine LS restraints |
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