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- PDB-1soc: NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF SANDOSTATI... -

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Basic information

Entry
Database: PDB / ID: 1soc
TitleNMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF SANDOSTATIN, MINIMIZED AVERAGE BETA-SHEET STRUCTURE
ComponentsSANDOSTATIN
KeywordsOCTREOTIDE / SANDOSTATIN
MethodSOLUTION NMR
AuthorsMelacini, G. / Zhu, Q. / Goodman, M.
Citation
Journal: Biochemistry / Year: 1997
Title: Multiconformational NMR analysis of sandostatin (octreotide): equilibrium between beta-sheet and partially helical structures.
Authors: Melacini, G. / Zhu, Q. / Goodman, M.
#1: Journal: Acta Crystallogr.,Sect.D / Year: 1995
Title: Structure of Octreotide, a Somatostatin Analogue
Authors: Pohl, E. / Heine, A. / Sheldrick, G. / Dautner, Z. / Wilson, K.S. / Kallen, J. / Huber, W. / Pfaffli, P.J.
History
DepositionNov 26, 1996Processing site: BNL
Revision 1.0Apr 21, 1997Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 2, 2022Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other
Category: database_2 / pdbx_database_status ...database_2 / pdbx_database_status / pdbx_nmr_software / 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_database_status.process_site / _pdbx_nmr_software.name / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Revision 2.0Nov 15, 2023Group: Atomic model / Data collection / Category: atom_site / chem_comp_atom / chem_comp_bond / Item: _atom_site.auth_atom_id / _atom_site.label_atom_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: SANDOSTATIN


Theoretical massNumber of molelcules
Total (without water)1,0221
Polymers1,0221
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)1 / 29
Representative

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Components

#1: Protein/peptide SANDOSTATIN / OCTREOTIDE


Mass: 1022.263 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Details: DONATED BY SANDOZ. IT INCLUDES THE ACTIVE SEQUENCE OF SOMATOSTATIN PHE-TRP-LYS-THR

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111ROESY
121TOCSY
131DQF-COSY
NMR detailsText: DMSO-D6

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Sample preparation

Sample conditionsTemperature: 300 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker AMX 500 / Manufacturer: Bruker / Model: AMX 500 / Field strength: 500 MHz

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Processing

NMR softwareName: Discover / Developer: BIOSYM / Classification: refinement
RefinementSoftware ordinal: 1
Details: CVFF FORCE FIELD (USED BY DISCOVER) DGII ALSO WAS USED.
NMR ensembleConformers calculated total number: 29 / Conformers submitted total number: 1

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