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- PDB-1hd9: The Bowman-Birk Inhibitor Reactive Site Loop Sequence Represents ... -

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Entry
Database: PDB / ID: 1hd9
TitleThe Bowman-Birk Inhibitor Reactive Site Loop Sequence Represents an Independent Structural Beta-Hairpin Motif
ComponentsBOWMAN-BIRK INHIBITOR DERIVED PEPTIDE
KeywordsHYDROLASE INHIBITOR / PEPTIDE INHIBITOR / BOWMAN-BIRK INHIBITOR PROTEIN MIMETIC / HUMAN ELASTASE INHIBITOR / TYPE VIB BETA-TURN PEPTIDE
Biological speciessynthetic construct (others)
MethodSOLUTION NMR / simulated annealing
AuthorsBrauer, A.B.E. / Kelly, G. / McBride, J.D. / Cooke, R.M. / Matthews, S.J. / Leatherbarrow, R.J.
Citation
Journal: J.Mol.Biol. / Year: 2001
Title: The Bowman-Birk Inhibitor Reactive Site Loop Sequence 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.
#1: Journal: Eur.J.Biochem. / Year: 1999
Title: Selection of Human Elastase Inhibitors from a Conformationally-Constrained Combinatorial Peptide Library
Authors: Mcbride, J.D. / Freeman, H.N.M. / Leatherbarrow, R.J.
History
DepositionNov 13, 2000Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 29, 2001Provider: 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 1.2Jul 24, 2019Group: Data collection / Derived calculations / Source and taxonomy
Category: pdbx_entity_src_syn / struct_conn / Item: _struct_conn.pdbx_leaving_atom_flag
Revision 2.0Nov 15, 2023Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Other
Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status
Item: _atom_site.Cartn_x / _atom_site.Cartn_y ..._atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_atom_id / _atom_site.label_atom_id / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_mr

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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)1,1951
Polymers1,1951
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 / 200LOWEST ENERGY
RepresentativeModel #22

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Components

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


Mass: 1195.408 Da / Num. of mol.: 1 / Fragment: REACTIVE SITE LOOP I / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
Compound detailsDETAILS ABOUT PEPTIDE DESIGN ARE DESCRIBED IN REFERENCE 1

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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. THE PAIRWISE RMSD FOR FAMILY OF 30 STRUCTURES IS 0.61+/ -0.19A FOR THE BACKBONE ATOMS AND 1.94+/-0.51A FOR ALL HEAVY ATOMS.

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Sample preparation

Sample conditionspH: 3.8 / Temperature: 298 K
Crystal grow
*PLUS
Method: other / Details: NMR

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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
Details: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE
NMR ensembleConformer selection criteria: LOWEST ENERGY / Conformers calculated total number: 200 / Conformers submitted total number: 30

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