+Open data
-Basic information
Entry | Database: PDB / ID: 6u7x | ||||||
---|---|---|---|---|---|---|---|
Title | NMR solution structure of triazole bridged plasmin inhibitor | ||||||
Components | GLY-ARG-ALA-TYR-LYS-SER-LYS-PRO-PRO-ILE-ALA-PHE-PRO-ASP | ||||||
Keywords | BIOSYNTHETIC PROTEIN / Triazole / disulfide mimetic / inhibitor | ||||||
Function / homology | negative regulation of endopeptidase activity / endopeptidase inhibitor activity / serine-type endopeptidase inhibitor activity / protease binding / 1-methyl-1H-1,2,3-triazole / Trypsin inhibitor 1 Function and homology information | ||||||
Biological species | Helianthus annuus (common sunflower) | ||||||
Method | SOLUTION NMR / simulated annealing | ||||||
Authors | White, A.M. / Harvey, P.J. / Wang, C.K. / Durek, T. / Craik, D.J. | ||||||
Funding support | Australia, 1items
| ||||||
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 |
|
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 6u7x.cif.gz | 81 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb6u7x.ent.gz | 60.2 KB | Display | PDB format |
PDBx/mmJSON format | 6u7x.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6u7x_validation.pdf.gz | 369.2 KB | Display | wwPDB validaton report |
---|---|---|---|---|
Full document | 6u7x_full_validation.pdf.gz | 448.7 KB | Display | |
Data in XML | 6u7x_validation.xml.gz | 7.4 KB | Display | |
Data in CIF | 6u7x_validation.cif.gz | 11.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/u7/6u7x ftp://data.pdbj.org/pub/pdb/validation_reports/u7/6u7x | HTTPS FTP |
-Related structure data
Related structure data | 6q1uC 6u22C 6u24C 6u7qC 6u7rC 6u7sC 6u7uC 6u7wC 6vxyC 6vy8C C: citing same article (ref.) |
---|---|
Similar structure data | |
Other databases |
|
-Links
-Assembly
Deposited unit |
| |||||||||
---|---|---|---|---|---|---|---|---|---|---|
1 |
| |||||||||
NMR ensembles |
|
-Components
#1: Protein/peptide | Mass: 1549.791 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Helianthus annuus (common sunflower) / References: UniProt: Q4GWU5*PLUS |
---|---|
#2: Chemical | ChemComp-WMH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NMR experiment |
|
-Sample preparation
Details | Type: solution / Contents: 1.5 mM DR12, 90% H2O/10% D2O / Label: DR12 / Solvent system: 90% H2O/10% D2O | |||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Sample | Conc.: 1.5 mM / Component: DR12 / Isotopic labeling: natural abundance | |||||||||||||||||||||
Sample conditions |
|
-NMR measurement
NMR spectrometer | Type: Bruker AVANCE III / Manufacturer: Bruker / Model: AVANCE III / Field strength: 600 MHz |
---|
-Processing
NMR software |
| |||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method: simulated annealing / Software ordinal: 1 | |||||||||||||||
NMR representative | Selection criteria: medoid | |||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 20 |