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| | {{STRUCTURE_1soc| PDB=1soc | SCENE= }} | | {{STRUCTURE_1soc| PDB=1soc | SCENE= }} |
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| - | '''NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF SANDOSTATIN, MINIMIZED AVERAGE BETA-SHEET STRUCTURE'''
| + | ===NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF SANDOSTATIN, MINIMIZED AVERAGE BETA-SHEET STRUCTURE=== |
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| - | ==Overview==
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| - | This paper reports a detailed conformational analysis by 1H NMR (DMSO-d6, 300 K) and molecular modeling of the octapeptide D-Phe1-Cys2-Phe3-D-Trp4-Lys5-Thr6-Cys7+ ++-Thr8-ol (disulfide bridged) known as sandostatin (or SMS 201-995 or octreotide) with both somatostatin-like and opioid-like bioactivities. This is the initial report on sandostatin showing that attempts to explain all NMR data using a single average conformation reveal several important inconsistencies including severe violations of mutually exclusive backbone-to-backbone NOEs. The inconsistencies are solved by assuming an equilibrium between antiparallel beta-sheet structures and conformations in which the C-terminal residues form a 3(10) helix-like fold (helical ensemble). This conformational equilibrium is consistent with previous X-ray diffraction investigations which show that sandostatin can adopt both the beta-sheet and the 3(10) helix-like secondary structure folds. In addition, indications of a conformational equilibrium between beta-sheet and helical structures are also found in solvent systems different from DMSO-d6 and for other highly bioactive analogs of sandostatin. In these cases a proper multiconformational NMR refinement is important in order to avoid conformational averaging artifacts. Finally, using the known models for somatostatin-like and opioid-like bioactivities of sandostatin analogs, the present investigation shows the potentials of the proposed structures for the design of novel sandostatin-based conformationally restricted peptidomimetics. These analogs are expected to refine the pharmacophore models for sandostatin bioactivities.
| + | The line below this paragraph, {{ABSTRACT_PUBMED_9063871}}, adds the Publication Abstract to the page |
| | + | (as it appears on PubMed at http://www.pubmed.gov), where 9063871 is the PubMed ID number. |
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| | + | {{ABSTRACT_PUBMED_9063871}} |
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| | ==About this Structure== | | ==About this Structure== |
| - | Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1SOC OCA]. | + | Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1SOC OCA]. |
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| | ==Reference== | | ==Reference== |
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| | [[Category: Octreotide]] | | [[Category: Octreotide]] |
| | [[Category: Sandostatin]] | | [[Category: Sandostatin]] |
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 08:56:53 2008'' | + | |
| | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 12:06:46 2008'' |
Revision as of 09:06, 28 July 2008
Template:STRUCTURE 1soc
NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF SANDOSTATIN, MINIMIZED AVERAGE BETA-SHEET STRUCTURE
Template:ABSTRACT PUBMED 9063871
About this Structure
Full experimental information is available from OCA.
Reference
Multiconformational NMR analysis of sandostatin (octreotide): equilibrium between beta-sheet and partially helical structures., Melacini G, Zhu Q, Goodman M, Biochemistry. 1997 Feb 11;36(6):1233-41. PMID:9063871
Page seeded by OCA on Mon Jul 28 12:06:46 2008
