Abstract：
:EmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes. Our MD results identified that Lys22, Tyr40, Phe44, Trp45, and Trp63 formed potential π interactions with all three ligands and further confirmed the essential role of Glu14. Moreover, distance analysis and structural changes in the EmrE translocation pathway suggest that ligand recognition and protein conformational changes depend on the structural properties of the substrate. Analysis of the movement of the ligand in the protein binding site and rotation of the ligand's aromatic rings confirm that substrates with aromatic moieties, such as MBTPP+, exhibit relatively stable binding to EmrE. Interestingly, the aromatic rings of Tyr40, Phe44, Trp45, and Trp63 underwent parallel movements with the aromatic rings of TPP+. Based on the MD results, we propose that π interactions, as well as the mutual rotation of the aromatic rings in the protein and ligand, can be regarded as sources of ligand movement, and thus, the whole complex may work as a "molecular propeller".
journal_name
Chem Phys Lipidsjournal_title
Chemistry and physics of lipidsauthors
Padariya M,Kalathiya U,Baginski Mdoi
10.1016/j.chemphyslip.2017.12.004subject
Has Abstractpub_date
2018-05-01 00:00:00pages
1-11eissn
0009-3084issn
1873-2941pii
S0009-3084(17)30154-8journal_volume
212pub_type
杂志文章abstract：:We present the results of a comparative differential calorimetric and Fourier transform infrared spectroscopic study of the effect of cholesterol and five analogues on the thermotropic phase behaviour and organization of dipalmitoylphosphatidylcholine bilayer membranes. These sterols/steroids differ in both the nature...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2015.03.002
更新日期：2015-05-01 00:00:00
abstract：:A new scheme for synthesis of saturated 1-O-alkyl-2-O-methyl-rac-glycerolipids is described. The reductive cleavage of 2-O-methyl-1,3-O,O-benzylideneglycerol with BH3.THF complex leads to 1-O-benzyl-2-O-methyl-rac-glycerol, which is a key in intermediate for the facile preparation of 1-O-alkyl-2-O-methyl-rac-glycerol ...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(91)90026-8
更新日期：1991-10-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章,评审
doi：10.1016/j.chemphyslip.2003.10.001
更新日期：2004-03-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2003.10.012
更新日期：2004-02-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2004.12.009
更新日期：2005-04-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章,评审
doi：10.1016/0009-3084(91)90072-j
更新日期：1991-03-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(85)90028-3
更新日期：1985-11-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/s0009-3084(00)00201-2
更新日期：2001-03-01 00:00:00
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doi：10.1016/s0009-3084(02)00195-0
更新日期：2003-04-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2012.07.001
更新日期：2012-09-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
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更新日期：2020-05-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(96)02570-4
更新日期：1996-08-19 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2014.07.009
更新日期：2014-10-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章,评审
doi：10.1016/j.chemphyslip.2010.03.002
更新日期：2010-06-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2020.104932
更新日期：2020-08-01 00:00:00
abstract：:The fertilising ability of human spermatozoa may be impaired by inflammations of the genital tract, although details of these processes are still unknown. Hypochlorous acid (HOCl), an important product of myeloperoxidase released from stimulated neutrophils, induces a concentration-dependent increase in externalisatio...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2005.02.015
更新日期：2005-06-01 00:00:00
abstract：:Structural analysis, a purification scheme and stability information on a fluorescent cholesterol analogue, which has been used as a probe in several model and biological systems, are presented. The proposed structure for the fluorophore, cholestatrien-3 beta-ol, closely resembles that of cholesterol. However, problem...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(84)90086-0
更新日期：1984-11-01 00:00:00
abstract：:The objective of this work was to examine the interaction of cholesterol with both phosphatidylcholines, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) or 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), and sphingomyelins, N-oleoyl-D-sphingomyelin (O-SPM) or N-palmitoyl-D-sphingomyelin (P-SPM), in monolay...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(96)02535-2
更新日期：1996-06-17 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2010.01.006
更新日期：2010-03-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/s0009-3084(96)02633-3
更新日期：1996-12-20 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章,评审
doi：10.1016/j.chemphyslip.2014.04.001
更新日期：2014-07-01 00:00:00
abstract：:The properties of cholesterol in bilayers of egg phosphatidylcholine (PC) were investigated directly by means of 2H-NMR of specifically-deuterated species (C3, C7, C26, C27). Quadrupole splittings were a measure of molecular ordering, and relaxation times T1 and T2e were indicators of rates of motion. The importance o...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(82)90072-x
更新日期：1982-12-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2010.07.001
更新日期：2010-09-01 00:00:00
abstract：:Cold atmospheric plasma (CAP) is an emerging source for the locally defined delivery of reactive species, and its clinical potential has been identified in the control of inflammatory processes, such as acute and chronic wounds, or cancerous lesions. Lipids, due to their localization and chemical structure as ideal ta...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2019.104786
更新日期：2020-01-01 00:00:00
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journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/s0009-3084(99)00129-2
更新日期：2000-03-01 00:00:00
abstract：:Inverted cubic and isotropic phases have been observed in phospholipid and glycolipid systems. These phases exhibit characteristic morphologies in freeze-fracture electron micrographs, isotropic 31P-NMR resonances and (in some cases) cubic X-ray diffraction patterns. It is proposed here that these phases may form from...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(86)90087-3
更新日期：1986-12-31 00:00:00
abstract：PURPOSE:The present research work involves Quality by Design (QbD)-based fabrication of lipid nanoconstructs (LNC) of paliperidone (PPD) bearing superior biopharmaceutical attributes. METHODS:LNC of paliperidone was prepared by melt emulsification-probe sonication and high-pressure homogenization method followed by op...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/j.chemphyslip.2020.105005
更新日期：2021-01-01 00:00:00
abstract：:The interactions of liposomes with cells have been extensively studied to determine their potential use as vehicles for the delivery of drugs in vivo. Since intravenously administered liposomes are, for the most part, cleared by cells of the reticuloendothelial system (RES), considerable effort has been made to take a...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(86)90080-0
更新日期：1986-06-01 00:00:00
abstract：:Lamellar structures of intercellular lipids in stratum corneum of hairless mouse were studied at various water contents by small-angle X-ray diffraction. At room temperature there are at least two lamellar structures, long and short lamellar structures, with repeat distances of 13.6 and around 6 nm, respectively. The ...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/s0009-3084(02)00126-3
更新日期：2003-03-01 00:00:00
abstract：:(1) An analysis has been conducted of the lipids present in three obligately anaerobic bacteria isolated from the ovine rumen belonging to the genus Butyrivibrio. Two of these organisms are rich in phospholipase (A1 + A2) activity, and appear to be different strains of the species fibrisolvens. (2) The only N-containi...
journal_title：Chemistry and physics of lipids
pub_type： 杂志文章
doi：10.1016/0009-3084(76)90067-0
更新日期：1976-10-01 00:00:00
