Conformation Changes of Enkephalin in Coordination with Pb2+ Investigated by Gas Phase Hydrogen/Deuterium Exchange Mass Spectrometry Combined with Theoretical Calculations

doi:10.1007/s40242-021-1069-7

Chemical Research in Chinese Universities ›› 2022, Vol. 38 ›› Issue (2): 572-578.doi: 10.1007/s40242-021-1069-7

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Conformation Changes of Enkephalin in Coordination with Pb²⁺ Investigated by Gas Phase Hydrogen/Deuterium Exchange Mass Spectrometry Combined with Theoretical Calculations

HAN Jiaru¹, WU Fangling¹, YANG Shutong², WU Xiaonan², TANG Keqi¹, LI Zhenhua², DING Chuan-Fan¹

1. Key Laboratory of Advanced Mass Spectrometry and Molecular Analysis of Zhejiang Province, Institute of Mass Spectrometry, School of Material Science and Chemical Engineering, Ningbo University, Ningbo 315211, P. R. China;
2. Department of Chemistry, Fudan University, Shanghai 200438, P. R. China

Received:2021-02-22 Revised:2021-03-29 Online:2022-04-01 Published:2021-05-08
Contact: WU Fangling, LI Zhenhua, DING Chuan-Fan E-mail:wufangling@nbu.edu.cn;lizhenhua@fudan.edu.cn;dingchuanfan@nbu.edu.cn
Supported by:
Acknowledgements This work was supported by the National Natural Science Foundation of China (Nos.22004074, 21927805, 21803013 and 21773035), the Public Welfare Fund Project of Ningbo City, China(No.202002N3113), the National Key Research and Development Program of China(No.2020YFF01014601), and the K. C. Wong Magna Fund in Ningbo University, China.

Abstract

Abstract: In this study, the effects of lead ions(Pb²⁺) on the conformations of leucine encephalin(LE) and methionine encephalin(ME) in gas phase were studied using hydrogen/deuterium exchange mass spectrometry(HDX-MS) and quantum chemistry theoretical calculations at the molecular level. The HDX-MS result revealed that the complexes with the monovalent compounds [LE+Pb–H]⁺ and [ME+Pb–H]⁺had a 1:1 stoichiometric ratio, and different HDX reactivates were observed in a follow of [ME+H]⁺>[LE+H]⁺>[LE+Pb–H]⁺> [ME+Pb–H]⁺. Combining the collision-induced dissociation energies of the complexes and their HDX results, it was found that the more stable the complex, the harder it was for HDX. In addition, the favo-rable conformations of the complexes were obtained by theoretical calculations, revealing that the similar coordination type with diffe-rent bond lengths was obtained. Then, the proton affinity(PA) values of the optimized complexes were calculated to interpret the HDX observations, indicating that the higher the PA values, the more difficult it was for HDX. Overall, the experiments and theoretical calculations revealed that Pb²⁺ could induce conformational changes of LE and ME, and generate ME into a more rigid conformation than LE. The results will prompt further fundamental investigations on the conformational properties of LE/ME in coordination with Pb²⁺.

Key words: Encephalin, Pb²⁺, Gas phase-hydrogen/deuterium exchange(HDX), Theoretical calculation, ESI-TOF-MS

HAN Jiaru, WU Fangling, YANG Shutong, WU Xiaonan, TANG Keqi, LI Zhenhua, DING Chuan-Fan. Conformation Changes of Enkephalin in Coordination with Pb²⁺ Investigated by Gas Phase Hydrogen/Deuterium Exchange Mass Spectrometry Combined with Theoretical Calculations[J]. Chemical Research in Chinese Universities, 2022, 38(2): 572-578.

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Conformation Changes of Enkephalin in Coordination with Pb²⁺ Investigated by Gas Phase Hydrogen/Deuterium Exchange Mass Spectrometry Combined with Theoretical Calculations

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