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- PDB-1gm2: The independent structure of the antitryptic reactive site loop o... -

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Basic information

Entry
Database: PDB / ID: 1gm2
TitleThe independent structure of the antitryptic reactive site loop of Bowman-Birk inhibitor and sunflower trypsin inhibitor-1
ComponentsBOWMAN-BIRK INHIBITOR DERIVED PEPTIDE
KeywordsHYDROLASE INHIBITOR / BOWMAN-BIRK INHIBITOR PROTEIN MIMETIC / SUNFLOWER TRYPSIN INHIBITOR-1 (SFTI-1) MIMETIC / TRYPSIN INHIBITOR / TYPE VIB BETA-TURN PEPTIDE
Function / homologyBowman-Birk serine protease inhibitor family / Bowman-Birk serine protease inhibitors family signature. / Proteinase inhibitor I12, Bowman-Birk / Bowman-Birk type proteinase inhibitor / Bowman-Birk type proteinase inhibitor / serine-type endopeptidase inhibitor activity / extracellular region / Bowman-Birk type proteinase inhibitor DE-4
Function and homology information
Biological speciesMacrotyloma axillare (perennial horse gram)
MethodSOLUTION NMR / simulated annealing
AuthorsBrauer, A.B.E. / Kelly, G. / Matthews, S.J. / Leatherbarrow, R.J.
Citation
Journal: J.Biomol.Struct.Dyn. / Year: 2002
Title: The (1)H-NMR solution structure of the antitryptic core peptide of Bowman-Birk inhibitor proteins: a minimal canonical loop.
Authors: Brauer, A.B. / Kelly, G. / Matthews, S.J. / Leatherbarrow, R.J.
#1: Journal: Biochemistry / Year: 2002
Title: A Conserved Cis Peptide Bond is Necessary for the Activity of Bowman-Birk Inhibitor Protein
Authors: Brauer, A.B.E. / Domingo, G.J. / Cooke, R.M. / Matthews, S.J. / Leatherbarrow, R.J.
#2: Journal: J.Mol.Biol. / Year: 2001
Title: The Bowman-Birk Inhibitor Reactive Site Loop Represents an Independent Structural Beta-Hairpin Motif
Authors: Brauer, A.B.E. / Kelly, G. / Mcbride, J.D. / Cooke, R.M. / Matthews, S.J. / Leatherbarrow, R.J.
History
DepositionSep 8, 2001Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 29, 2002Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Atomic model / Database references ...Atomic model / Database references / Derived calculations / Non-polymer description / Structure summary / Version format compliance
Revision 1.2Oct 9, 2019Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.page_last / _citation.pdbx_database_id_DOI ..._citation.page_last / _citation.pdbx_database_id_DOI / _citation.title / _citation_author.name
Revision 1.3Jul 29, 2020Group: Source and taxonomy / Category: pdbx_entity_src_syn
Revision 1.4Oct 16, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: BOWMAN-BIRK INHIBITOR DERIVED PEPTIDE


Theoretical massNumber of molelcules
Total (without water)1,2271
Polymers1,2271
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)30 / 300LOWEST ENERGY
RepresentativeModel #1

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Components

#1: Protein/peptide BOWMAN-BIRK INHIBITOR DERIVED PEPTIDE


Mass: 1227.430 Da / Num. of mol.: 1 / Fragment: ANTITRYPTIC REACTIVE SITE LOOP / Mutation: YES / Source method: obtained synthetically
Source: (synth.) Macrotyloma axillare (perennial horse gram)
References: UniProt: P01059
Compound detailsTERMINAL RESIDUES ARE MUTATED REALTIVE TO WILD TYPE SEQUENCE
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111TOCSY
121COSY
131NOESY
141ROESY
NMR detailsText: THE STRUCTURE WAS DETERMINED USING 1H-NMR.

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Sample preparation

Sample conditionspH: 3.8 / Temperature: 298 K

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NMR measurement

NMR spectrometerType: Bruker AMX / Manufacturer: Bruker / Model: AMX / Field strength: 600 MHz

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Processing

NMR softwareName: X-PLOR / Version: 3.851 / Developer: BRUNGER / Classification: refinement
RefinementMethod: simulated annealing / Software ordinal: 1
NMR ensembleConformer selection criteria: LOWEST ENERGY / Conformers calculated total number: 300 / Conformers submitted total number: 30

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