+Open data
-Basic information
Entry | Database: PDB / ID: 4txe | ||||||
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Title | ScCTS1 in complex with compound 5 | ||||||
Components | Endochitinase | ||||||
Keywords | HYDROLASE / chitinase / plant-type / inhibitor | ||||||
Function / homology | Function and homology information endochitinase activity / fungal-type cell wall / septum digestion after cytokinesis / cellular bud neck / chitinase / fungal-type vacuole / chitinase activity / chitin catabolic process / chitin binding / polysaccharide catabolic process ...endochitinase activity / fungal-type cell wall / septum digestion after cytokinesis / cellular bud neck / chitinase / fungal-type vacuole / chitinase activity / chitin catabolic process / chitin binding / polysaccharide catabolic process / cell wall organization / nuclear envelope / endoplasmic reticulum / extracellular region Similarity search - Function | ||||||
Biological species | Saccharomyces cerevisiae (brewer's yeast) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å | ||||||
Authors | Schuettelkopf, A.W. / van Aalten, D.M.F. | ||||||
Citation | Journal: FEBS Lett / Year: 2014 Title: Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors Authors: Lockhart, D.E. / Schuettelkopf, A.W. / Blair, D.E. / van Aalten, D.M.F. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4txe.cif.gz | 131.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4txe.ent.gz | 101.6 KB | Display | PDB format |
PDBx/mmJSON format | 4txe.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 4txe_validation.pdf.gz | 700.7 KB | Display | wwPDB validaton report |
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Full document | 4txe_full_validation.pdf.gz | 702.8 KB | Display | |
Data in XML | 4txe_validation.xml.gz | 14.9 KB | Display | |
Data in CIF | 4txe_validation.cif.gz | 21.7 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/tx/4txe ftp://data.pdbj.org/pub/pdb/validation_reports/tx/4txe | HTTPS FTP |
-Related structure data
Related structure data | 4tx6C 2uy2S 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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-Components
#1: Protein | Mass: 31530.234 Da / Num. of mol.: 1 / Fragment: UNP residues 22-315 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast) Gene: CTS1, SCW2, YLR286C, L8003.13 / Production host: Komagataella pastoris (fungus) / References: UniProt: P29029, chitinase |
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#2: Chemical | ChemComp-38F / ( |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 2.41 Å3/Da / Density % sol: 49 % |
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Crystal grow | Temperature: 293.14 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 0.1 M HEPES, 0.8 M NaH2PO4, 0.8 M KH2PO4 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-1 / Wavelength: 0.934 Å |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Oct 5, 2007 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.934 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→20 Å / Num. obs: 27572 / % possible obs: 94.9 % / Redundancy: 4.8 % / Rmerge(I) obs: 0.051 / Net I/σ(I): 23.7 |
Reflection shell | Resolution: 1.8→1.84 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.152 / Mean I/σ(I) obs: 5.6 / % possible all: 61.5 |
-Processing
Software | Name: REFMAC / Version: 5.8.0069 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 2UY2 Resolution: 1.8→19.99 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.955 / SU B: 4.755 / SU ML: 0.067 / Cross valid method: THROUGHOUT / ESU R: 0.115 / ESU R Free: 0.108 / 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: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 26.629 Å2
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Refinement step | Cycle: 1 / Resolution: 1.8→19.99 Å
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Refine LS restraints |
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