+Open data
-Basic information
Entry | Database: PDB / ID: 6vxy | ||||||
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Title | Triazole bridged SFTI1 inhibitor in complex with beta-trypsin | ||||||
Components |
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Keywords | BIOSYNTHETIC PROTEIN / Triazole / Peptidomimetic | ||||||
Function / homology | Function and homology information negative regulation of endopeptidase activity / endopeptidase inhibitor activity / trypsin / serpin family protein binding / serine protease inhibitor complex / digestion / serine-type endopeptidase inhibitor activity / protease binding / endopeptidase activity / serine-type endopeptidase activity ...negative regulation of endopeptidase activity / endopeptidase inhibitor activity / trypsin / serpin family protein binding / serine protease inhibitor complex / digestion / serine-type endopeptidase inhibitor activity / protease binding / endopeptidase activity / serine-type endopeptidase activity / proteolysis / extracellular space / metal ion binding Similarity search - Function | ||||||
Biological species | Bos taurus (cattle) Helianthus annuus (common sunflower) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.398 Å | ||||||
Authors | White, A.M. / King, G.J. / Durek, T. / Craik, D.J. | ||||||
Funding support | Australia, 1items
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Citation | Journal: Angew.Chem.Int.Ed.Engl. / Year: 2020 Title: Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides. Authors: White, A.M. / de Veer, S.J. / Wu, G. / Harvey, P.J. / Yap, K. / King, G.J. / Swedberg, J.E. / Wang, C.K. / Law, R.H.P. / Durek, T. / Craik, D.J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6vxy.cif.gz | 143.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6vxy.ent.gz | 110.9 KB | Display | PDB format |
PDBx/mmJSON format | 6vxy.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6vxy_validation.pdf.gz | 305.1 KB | Display | wwPDB validaton report |
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Full document | 6vxy_full_validation.pdf.gz | 305 KB | Display | |
Data in XML | 6vxy_validation.xml.gz | 1.3 KB | Display | |
Data in CIF | 6vxy_validation.cif.gz | 4.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/vx/6vxy ftp://data.pdbj.org/pub/pdb/validation_reports/vx/6vxy | HTTPS FTP |
-Related structure data
Related structure data | 6q1uC 6u22C 6u24C 6u7qC 6u7rC 6u7sC 6u7uC 6u7wC 6u7xC 6vy8C 1sfiS C: citing same article (ref.) S: Starting model for refinement |
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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
#1: Protein | Mass: 23324.287 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (cattle) / References: UniProt: P00760, trypsin |
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#2: Protein/peptide | |
#3: Chemical | ChemComp-CA / |
#4: Chemical | ChemComp-WMH / |
#5: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.12 Å3/Da / Density % sol: 42.11 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: Precipitant: 30% PEG4000, TrisBase (0.1m 8.5 pH), NH4Ac (0.26 M). Protein solution: 22 mg/mL in TrisHCL (0.1M, pH 8.0) with CaCl2 (10 mM). Seeded from trypsin crystals |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95373 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 13, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.95373 Å / Relative weight: 1 |
Reflection | Resolution: 1.39572→47.6235 Å / Num. obs: 42301 / % possible obs: 98.8462 % / Redundancy: 12.4 % / Rmerge(I) obs: 0.114 / Rpim(I) all: 0.034 / Net I/σ(I): 9 |
Reflection shell | Resolution: 1.398→1.42 Å / Rmerge(I) obs: 1.043 / Num. unique obs: 1604 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1SFI Resolution: 1.398→33.204 Å / SU ML: 0.19 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 29.84
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 106.53 Å2 / Biso mean: 28.8927 Å2 / Biso min: 12.14 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.398→33.204 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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