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- PDB-1jbn: Solution structure of an acyclic permutant of SFTI-1, A trypsin i... -

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Basic information

Entry
Database: PDB / ID: 1jbn
TitleSolution structure of an acyclic permutant of SFTI-1, A trypsin inhibitor from sunflower seeds
ComponentsCYCLIC TRYPSIN INHIBITOR
KeywordsPROTEIN BINDING / beta sheet / 1 disulfide bridge / linear backbone / 14/1-LSFTI-1
Function / homologynegative regulation of endopeptidase activity / endopeptidase inhibitor activity / serine-type endopeptidase inhibitor activity / protease binding / acyclic trypsin inhibitor / Trypsin inhibitor 1
Function and homology information
Biological speciesHelianthus annuus (common sunflower)
MethodSOLUTION NMR / simulated annealing, refinement with modified CSDX force field
AuthorsKorsinczky, M.L.J. / Schirra, H.J. / Rosengren, K.J. / West, J. / Condie, B.A. / Otvos, L. / Anderson, M.A. / Craik, D.J.
CitationJournal: J.Mol.Biol. / Year: 2001
Title: Solution structures by 1H NMR of the novel cyclic trypsin inhibitor SFTI-1 from sunflower seeds and an acyclic permutant.
Authors: Korsinczky, M.L. / Schirra, H.J. / Rosengren, K.J. / West, J. / Condie, B.A. / Otvos, L. / Anderson, M.A. / Craik, D.J.
History
DepositionJun 6, 2001Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Aug 22, 2001Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Jan 13, 2016Group: Other
Revision 1.4Dec 28, 2016Group: Structure summary

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: CYCLIC TRYPSIN INHIBITOR


Theoretical massNumber of molelcules
Total (without water)1,5361
Polymers1,5361
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 50structures with the least restraint violations,structures with the lowest energy
Representative

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Components

#1: Protein/peptide CYCLIC TRYPSIN INHIBITOR / SFTI-1


Type: Polypeptide / Class: Trypsin inhibitor / Mass: 1535.829 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: acircular permutation of a naturally occurring circular peptide from sunflower seeds.
Source: (synth.) Helianthus annuus (common sunflower) / References: UniProt: Q4GWU5, acyclic trypsin inhibitor

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D NOESY
121DQF-COSY
1332D NOESY
143E-COSY
NMR detailsText: This structure was determined using standard 2D homonuclear techniques.

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Sample preparation

Details
Solution-IDContentsSolvent system
11mM 14/1-lSFTI-120mM sodium phosphate, pH4.5, 20% trifluoroethanol, 10%D2O
21mM 14/1-lSFTI-120mM sodium phosphate, pH4.5, 10%D2O
31mM 14/1-lSFTI-120mM sodium phosphate, pH4.5, 20% trifluoroethanol, 80%D2O
Sample conditions
Conditions-IDIonic strengthpHPressure (kPa)Temperature (K)
120mM 4.5 ambient 273 K
220mM 4.5 ambient 313 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker DMXBrukerDMX7501
Bruker ARXBrukerARX5002

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Processing

NMR software
NameVersionDeveloperClassification
XWINNMR2.6Brukercollection
XWINNMR2.6Brukerprocessing
ccnmrCieslar et al.data analysis
X-PLOR3.851Brungerstructure solution
X-PLOR3.851Brungerrefinement
RefinementMethod: simulated annealing, refinement with modified CSDX force field
Software ordinal: 1
Details: 162 distance constraints, 73 sequential, 18 medium range, 68 long range, 6 chi1 angle constraints, 7 phi angle constraints
NMR ensembleConformer selection criteria: structures with the least restraint violations,structures with the lowest energy
Conformers calculated total number: 50 / Conformers submitted total number: 20

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