Ruthenium coordination preferences in imidazole-containing systems revealed by electrospray ionization mass spectrometry and molecular modeling: Possible cues for the surprising stability of the Ru (III)/tris (hydroxymethyl)-aminomethane/imidazole complex

2019 ◽  
Vol 55 (2) ◽  
pp. e4435
Author(s):  
Igor A. Kaltashov ◽  
Anton El Khoury ◽  
Chengfeng Ren ◽  
Sergey N. Savinov
Keyword(s):  
Mass Spectrometry ◽  
Molecular Modeling ◽  
Electrospray Ionization ◽  
Electrospray Ionization Mass Spectrometry ◽  
Ionization Mass Spectrometry ◽  
Ionization Mass

Characterization of the conformational changes in recombinant human metallothioneins using ESI-MS and molecular modeling

2007 ◽  
Vol 85 (10) ◽  
pp. 898-912 ◽  
Author(s):  
Jayna Chan ◽  
Zuyun Huang ◽  
Ian Watt ◽  
Peter Kille ◽  
Martin J Stillman
Keyword(s):  
Mass Spectrometry ◽  
Molecular Modeling ◽  
Electrospray Ionization ◽  
Electrospray Ionization Mass Spectrometry ◽  
Low Ph ◽  
Random Coil ◽  
Ionization Mass Spectrometry ◽  
Ionization Mass ◽  
Molecular Models ◽  
Esi Ms

Electrospray ionization mass spectrometry (ESI-MS) data and molecular modeling calculations were used to gain mechanistic, conformational, and domain-specific information from the acid-induced demetallation reactions of human metallothionein. The recombinant proteins studied were the single α- and β-rhMT-1a domains and the βα- and αβ-rhMT-1a two-domain species, based on the human metallothionein 1a sequence. Complete molecular models (MM3/MD) for all the fully metallated and demetallated species using a modified force field are reported for the first time. Basic residues that contribute to the ESI-MS charge states are identified from the molecular models. Demetallation took place under equilibrium conditions within a narrow pH range. For the two-domain proteins, these results support a demetallation mechanism involving the initial complete demetallation of one domain followed by the other for both βα-rhMT and αβ-rhMT. Based on the stability of the separate domains, the β domain is predicted to demetallate first in the two-domain rhMTs. Both the α domain and the β domain were observed to bind an excess of one Cd2+ ion. The metallated rhMT structures were shown to have very stable conformations, but only when fully metallated. Two or more conformations were observed at low pH in the ESI-MS data, which are interpreted as arising from the presence of structure, as opposed to a random coil, in the apo-rhMT. This is the first report of the existence of a structure in the two-domain metal-free apo-MT proteins. Only at extremely low pH does the structure open fully to give the highest charge distribution, which is associated with a random coil. Pre-existing structural features in the apo-MT would explain why the metallation reactions occur so rapidly.Key words: recombinant human metallothionein-1 (rhMT1), electrospray ionization mass spectrometry (ESI-MS), circular dichroism (CD), molecular mechanics/molecular dynamics (MM3/MD).

Interactions of Haptoglobin with Monomeric Globin Species: Insights from Molecular Modeling and Native Electrospray Ionization Mass Spectrometry

Biochemistry ◽  
2016 ◽  
Vol 55 (12) ◽  
pp. 1918-1928 ◽  
Author(s):  
Ololade Fatunmbi ◽  
Rinat R. Abzalimov ◽  
Sergey N. Savinov ◽  
Anne Gershenson ◽  
Igor A. Kaltashov
Keyword(s):  
Mass Spectrometry ◽  
Molecular Modeling ◽  
Electrospray Ionization ◽  
Electrospray Ionization Mass Spectrometry ◽  
Ionization Mass Spectrometry ◽  
Ionization Mass

Analysis of Protein−Carbohydrate Interaction at the Lower Size Limit of the Protein Part (15-Mer Peptide) by NMR Spectroscopy, Electrospray Ionization Mass Spectrometry, and Molecular Modeling†

Biochemistry ◽  
2002 ◽  
Vol 41 (30) ◽  
pp. 9707-9717 ◽  
Author(s):  
Hans-Christian Siebert ◽  
Shan-Yun Lü ◽  
Martin Frank ◽  
Jasper Kramer ◽  
Rainer Wechselberger ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Modeling ◽  
Nmr Spectroscopy ◽  
Electrospray Ionization ◽  
Electrospray Ionization Mass Spectrometry ◽  
Ionization Mass Spectrometry ◽  
Ionization Mass ◽  
Size Limit ◽  
Lower Size ◽  
Protein Part

Direct Detection of Acetonitrile in Human Breath by Extractive Electrospray Ionization Mass Spectrometry

2013 ◽  
Vol 41 (8) ◽  
pp. 1220
Author(s):  
Yan ZHANG ◽  
Su-Su PAN ◽  
Zhi-Qiang ZHU ◽  
Xing-Lei ZHANG ◽  
Gao-Si XU ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Electrospray Ionization ◽  
Electrospray Ionization Mass Spectrometry ◽  
Direct Detection ◽  
Ionization Mass Spectrometry ◽  
Ionization Mass ◽  
Human Breath

Tracking Reaction Pathways by a Modular Flow Reactor Coupled to Electrospray Ionization Mass Spectrometry

2021 ◽  
Author(s):  
Guilherme L. Tripodi ◽  
Max T. G. M. Derks ◽  
Floris P. J. T. Rutjes ◽  
Jana Roithová
Keyword(s):  
Mass Spectrometry ◽  
Electrospray Ionization ◽  
Electrospray Ionization Mass Spectrometry ◽  
Flow Reactor ◽  
Reaction Pathways ◽  
Ionization Mass Spectrometry ◽  
Ionization Mass

Single-cell metabolite analysis by electrospray ionization mass spectrometry

2021 ◽  
pp. 116351
Author(s):  
Guizhen Zhu ◽  
Yunlong Shao ◽  
Yuanxing Liu ◽  
Tong Pei ◽  
Lijie Li ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Single Cell ◽  
Electrospray Ionization ◽  
Electrospray Ionization Mass Spectrometry ◽  
Ionization Mass Spectrometry ◽  
Ionization Mass ◽  
Metabolite Analysis
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