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- PDB-1xxz: Solution structure of sst1-selective somatostatin (SRIF) analog -

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Entry
Database: PDB / ID: 1xxz
TitleSolution structure of sst1-selective somatostatin (SRIF) analog
ComponentsSST1-selective somatosatin (analog 5)
KeywordsHORMONE/GROWTH FACTOR / Gamma turn / HORMONE-GROWTH FACTOR COMPLEX
MethodSOLUTION NMR / torsion angle dynamics
AuthorsGrace, C.R.R. / Durrer, L. / Koerber, S.C. / Erchegyi, J. / Reubi, J.C. / Rivier, J.E. / Riek, R.
CitationJournal: J.Med.Chem. / Year: 2005
Title: Somatostatin receptor 1 selective analogues: 4. Three-dimensional consensus structure by NMR
Authors: Grace, C.R.R. / Durrer, L. / Koerber, S.C. / Erchegyi, J. / Reubi, J.C. / Rivier, J.E. / Riek, R.
History
DepositionNov 9, 2004Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 15, 2005Provider: repository / Type: Initial release
Revision 1.1Apr 30, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 2, 2022Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_spectrometer ...database_2 / pdbx_nmr_spectrometer / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_spectrometer.model / _struct_conn.pdbx_leaving_atom_flag

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Assembly

Deposited unit
A: SST1-selective somatosatin (analog 5)


Theoretical massNumber of molelcules
Total (without water)1,6311
Polymers1,6311
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)10 / 20target function
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide SST1-selective somatosatin (analog 5) / SRIF


Mass: 1630.688 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: Peptide synthesised using solid phase approach either manually or on a CS-Biopeptide synthesizer Model CS536

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111DQF-COSY
1212D NOESY
NMR detailsText: The structure was determined using standard 2D homonuclear techniques

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Sample preparation

DetailsContents: 2.5 mM of the peptide / Solvent system: DMSO-d6
Sample conditionspH: 7 / Pressure: Ambient / Temperature: 298 K

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NMR measurement

NMR spectrometerType: Bruker AVANCE / Manufacturer: Bruker / Model: AVANCE / Field strength: 750 MHz

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Processing

NMR software
NameVersionDeveloperClassification
DYANA1.0.6Peter Guntertstructure solution
DYANA1.0.6Peter Guntertrefinement
RefinementMethod: torsion angle dynamics / Software ordinal: 1
Details: The structures are based on 151 distance restraints, 36 angle restraints
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: target function / Conformers calculated total number: 20 / Conformers submitted total number: 10

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