Jaime A. Stearns, Monia Guidi, Ulrich Lorenz,

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Presentation transcript:

Conformation-specific infrared spectroscopy of gas-phase protonated helical peptides Jaime A. Stearns, Monia Guidi, Ulrich Lorenz, Caroline Seaiby, Oleg V. Boyarkin and Thomas R. Rizzo Laboratoire de Chimie Physique Moléculaire Ecole Polytechnique Fédérale de Lausanne 5 December 2018

Goal: to characterize the conformations and energy landscape of biological molecules Characterize a small helix in detail Understand the influence of the chromophore on conformation Characterize a segmented helix with one chromophore *** fragmentation of large molecules

Experimental setup 22-pole ion trap (6 K) S1 fragments UV S0

Infrared-ultraviolet double resonance spectroscopy detected fragments fragmentation threshold UV UV only v=1 UV+IR IR S0 IR Wavenumber /cm-1

Detailed characterization of a small helix Ac-Phe-(Ala)5-Lys-H+ C13 (% of ideal helix) C10 B D A C Hudgins, R. R. and M. F. Jarrold (1999). JACS 121: 3494-3501.

Ac-Phe-(Ala)5-Lys-H+ IR spectra B C D

Low-energy conformations of Ac-Phe-(Ala)5-Lys-H+ B A gauche – (0 kJ/mol) gauche + (4 kJ/mol) there are other degrees of freedom, these are 4/5 lowest – 972 is the other D C B3LYP/6-31G** zero-point corrected gauche – (3 kJ/mol) gauche + (7 kJ/mol)

Influence of chromophore on conformation Ac-Phe-(Ala)5-Lys-H+ Ac-Tyr-(Ala)5-Lys-H+ Ac-Trp-(Ala)5-Lys-H+

Ac-Trp-(Ala)5-Lys-H+ Ac-Phe-(Ala)5-Lys-H+ Conformer C

Ac-Tyr-(Ala)5-Lys-H+ B A

A B Ac-Tyr-(Ala)5-Lys-H+ Ac-Phe-(Ala)5-Lys-H+ Conformer C Ac-Phe-(Ala)5-Lys-H+ Conformer A

Fragmentation of larger molecules Ac-Phe-(Ala)7-Lys(H+)-(Pro)2-(Ala)5-Lys-H+ O.V. Boyarkin et al. Far. Disc. 102: 167-178 (1995) O.V. Boyarkin et al. J. Chem. Phys. 107: 8410-8422 (1997)

Segmented Helix: Ac-Phe-(Ala)7-Lys(H+)-(Pro)2-(Ala)5-Lys-H+ B C

Segmented Helix: Ac-Phe-(Ala)7-Lys(H+)-(Pro)2-(Ala)5-Lys-H+ B C

Ac-Phe-(Ala)7-Lys(H+)-(Pro)2-(Ala)5-Lys-H+ Conclusions Small Helices Ac-Phe-(Ala)5-Lys-H+exists in four conformations, with two helix structures and two phenyl ring orientations Ac-Tyr-(Ala)5-Lys-H+ and Ac-Trp-(Ala)5-Lys-H+ have similar but fewer conformations Ac-Phe-(Ala)7-Lys(H+)-(Pro)2-(Ala)5-Lys-H+ Demonstrates power of IRLAPS Shows resolved IR and UV spectra The Next Steps Conformational assignments of segmented helix Segmented helix with multiple chromophores

Protein and Peptide Chemistry Facility Acknowledgements Prof. Tom Rizzo Dr. Oleg Boyarkin Monia Guidi Caroline Seaiby Dr. Annette Svendsen Ulrich Lorenz George Papadopoulos Natalia Nagornova Dr. Catherine Servis, Protein and Peptide Chemistry Facility Funding: Swiss NSF, EPFL