TY - DATA T1 - The Conformation of cyclo(−d-Pro−Ala4−) as a Model for Cyclic Pentapeptides of the dL4 Type PY - 2006/10/25 AU - Markus Heller AU - Martin Sukopp AU - Natia Tsomaia AU - Michael John AU - Dale F. Mierke AU - Bernd Reif AU - Horst Kessler UR - https://acs.figshare.com/articles/journal_contribution/The_Conformation_of_i_cyclo_i_d_Pro_Ala_sub_4_sub_as_a_Model_for_Cyclic_Pentapeptides_of_the_dL_sub_4_sub_Type/3051937 DO - 10.1021/ja063174a.s001 L4 - https://ndownloader.figshare.com/files/4757596 KW - dL 4 TypeThe conformation KW - Cyclic Pentapeptides KW - intramolecular distances KW - bioactive compounds KW - NMR results KW - hydrogen bonds KW - relaxation behavior KW - cyclo KW - bioactive conformations KW - MD simulations KW - cyclic peptide KW - NMR techniques N2 - The conformation of the cyclic pentapeptide cyclo(−d-Pro−Ala4−) in solution and in the solid state was reinvestigated using modern NMR techniques. To allow unequivocal characterization of hydrogen bonds, relaxation behavior, and intramolecular distances, differently labeled isotopomers were synthesized. The NMR results, supported by extensive MD simulations, demonstrate unambiguously that the preferred conformation previously described by us, but recently questioned, is indeed correct. The validation of the conformational preferences of this cyclic peptide is important given that this system is a template for several bioactive compounds and for controlled “spatial screening” for the search of bioactive conformations. ER -