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- PDB-1hx2: SOLUTION STRUCTURE OF BSTI, A TRYPSIN INHIBITOR FROM BOMBINA BOMBINA. -

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Basic information

Entry
Database: PDB / ID: 1hx2
TitleSOLUTION STRUCTURE OF BSTI, A TRYPSIN INHIBITOR FROM BOMBINA BOMBINA.
ComponentsBSTI
KeywordsHYDROLASE INHIBITOR / beta-sheet disulfide-rich
Function / homologyTrypsin Inhibitor-like, cysteine rich domain / Serine protease inhibitor-like superfamily / Trypsin Inhibitor like cysteine rich domain / Laminin / Laminin / Ribbon / Mainly Beta / BSTI-precursor
Function and homology information
Biological speciesBombina bombina (fire-bellied toad)
MethodSOLUTION NMR / torsion angle dynamics
AuthorsRosengren, K.J. / Daly, N.L. / Scanlon, M.J. / Craik, D.J.
CitationJournal: Biochemistry / Year: 2001
Title: Solution structure of BSTI: a new trypsin inhibitor from skin secretions of Bombina bombina.
Authors: Rosengren, K.J. / Daly, N.L. / Scanlon, M.J. / Craik, D.J.
History
DepositionJan 11, 2001Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 24, 2001Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 23, 2022Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_software ...database_2 / pdbx_nmr_software / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name
Revision 1.4Oct 16, 2024Group: Data collection / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: BSTI


Theoretical massNumber of molelcules
Total (without water)6,5111
Polymers6,5111
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 lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein BSTI / BOMBINA SKIN TRYPSIN INHIBITOR


Mass: 6510.591 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Details: FROGS WERE STIMULATED WITH MILD ELECTRIC SHOCKS. SKIN SECRETIONS WERE COLLECTED. BSTI WAS ISOLATED FROM THE SKIN SECRETIONS.
Source: (natural) Bombina bombina (fire-bellied toad) / References: UniProt: Q90248
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111TOCSY,NOESY
221TOCSY,NOESY,DQF-COSY
331TOCSY,NOESY,DQF-COSY
441TOCSY,NOESY
252TOCSY,NOESY,DQF-COSY,ECOSY
362TOCSY,NOESY,DQF-COSY
NMR detailsText: This structure was determined using standard 2D homonuclear techniques.

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Sample preparation

Details
Solution-IDContentsSolvent system
11.5mM BSTI90% H2O/10% D2O
21.5mM BSTI100% D2O
Sample conditions
Conditions-IDpHPressure (kPa)Temperature (K)
15ambient 283 K
25ambient 293 K
35ambient 298 K
45ambient 305 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker DMXBrukerDMX7501
Bruker AMXBrukerAMX5002

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Processing

NMR software
NameVersionDeveloperClassification
XwinNMR2.6Brukercollection
XwinNMR2.6Brukerprocessing
XEASY1.3.7Ecclesdata analysis
DYANA1.5Guentertrefinement
X-PLOR3.815Brungerrefinement
CHARMM21Brooksrefinement
RefinementMethod: torsion angle dynamics / Software ordinal: 1
Details: Preliminary structures were generated with a torsion angle dynamics protocol within DYANA. Final structures were generated with TAD in XPLOR. Structures were energy minimised under influence ...Details: Preliminary structures were generated with a torsion angle dynamics protocol within DYANA. Final structures were generated with TAD in XPLOR. Structures were energy minimised under influence of the CHARMM forcefield.
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 50 / Conformers submitted total number: 20

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