The Effects of Calcium on Lipid-Protein Interactions and Ion Flux in the Cx26 Connexon Embedded into a POPC Bilayer.
APBS
Connexon
Cx26 hemichannel
Molecular dynamics
POPC
Journal
The Journal of membrane biology
ISSN: 1432-1424
Titre abrégé: J Membr Biol
Pays: United States
ID NLM: 0211301
Informations de publication
Date de publication:
10 2019
10 2019
Historique:
received:
25
06
2019
accepted:
07
08
2019
pubmed:
24
8
2019
medline:
18
6
2020
entrez:
24
8
2019
Statut:
ppublish
Résumé
Gap junctions provide a communication pathway between adjacent cells. They are formed by paired connexons that reside in the plasma membrane of their respective cell and their activity can be modulated by the bilayer composition. In this work, we study the dynamic behavior of a Cx26 connexon embedded in a POPC lipid bilayer, studying: the membrane protein interactions and the ion flux though the connexon pore. We analyzed extensive atomistic molecular dynamics simulations for different conditions, with and without calcium ions. We found that lipid-protein interactions were mainly mediated by hydrogen bonds. Specific amino acids were identified forming hydrogen bonds with the POPC lipids (ARG98, ARG127, ARG165, ARG216, LYS22, LYS221, LYS223, LYS224, SER19, SER131, SER162, SER219, SER222, THR18 and TYR97, TYR155, TYR212, and TYR217). In the presence of calcium ions, we found subtle differences on the HB lifetimes. Finally, these MD simulations are able to identify and explain differential chlorine flux through the pore depending on the presence or absence of the calcium ions and its distribution within the pore.
Identifiants
pubmed: 31440780
doi: 10.1007/s00232-019-00088-z
pii: 10.1007/s00232-019-00088-z
doi:
Substances chimiques
Connexins
0
GJB2 protein, human
0
Lipid Bilayers
0
Phosphatidylcholines
0
Connexin 26
127120-53-0
Calcium
SY7Q814VUP
1-palmitoyl-2-oleoylphosphatidylcholine
TE895536Y5
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
451-464Subventions
Organisme : Foundation for the National Institutes of Health
ID : 1S10OD021644-01A1
Pays : International
Organisme : Consejo Nacional de Investigaciones Científicas y Técnicas
ID : 11220130100377
Pays : International
Organisme : Fondo para la Investigación Científica y Tecnológica
ID : 3653/14
Pays : International
Organisme : Fondo para la Investigación Científica y Tecnológica
ID : 3802/17
Pays : International
Organisme : Fundação Amazônia Paraense de Amparo à Pesquisa
ID : 2013/08293-7
Pays : International
Références
Methods Mol Biol. 2001;154:447-76
pubmed: 11218664
J Chem Theory Comput. 2008 Mar;4(3):435-47
pubmed: 26620784
Biochemistry. 2011 Mar 8;50(9):1492-504
pubmed: 21241055
J Membr Biol. 2016 Jun;249(3):199-213
pubmed: 26914707
FEBS Lett. 2014 Apr 17;588(8):1230-7
pubmed: 24492007
Biophys J. 1993 Dec;65(6):2455-60
pubmed: 7508762
Cogent Chem. 2016;2(1):null
pubmed: 29177183
PLoS One. 2008 Jul 02;3(7):e2614
pubmed: 18648547
J Mol Graph. 1996 Feb;14(1):33-8, 27-8
pubmed: 8744570
Front Biosci. 1998 Feb 15;3:d208-36
pubmed: 9458335
Nucleic Acids Res. 2004 Jul 1;32(Web Server issue):W665-7
pubmed: 15215472
J Chem Phys. 2006 Jan 14;124(2):024503
pubmed: 16422607
Lipids. 1990 Aug;25(8):419-27
pubmed: 2215085
Phys Rev A Gen Phys. 1985 Mar;31(3):1695-1697
pubmed: 9895674
Hear Res. 2019 Mar 15;374:69-75
pubmed: 30732922
Proc Natl Acad Sci U S A. 2005 Oct 18;102(42):15201-6
pubmed: 16217030
Biochim Biophys Acta. 2005 Jun 10;1711(2):142-53
pubmed: 15955299
J Membr Biol. 2018 Dec;251(5-6):609-631
pubmed: 30350011
BMC Biol. 2009 Aug 17;7:52
pubmed: 19686581
J Mol Biol. 1999 Nov 12;293(5):1241-55
pubmed: 10547298
J Biomol Struct Dyn. 2012;29(5):985-98
pubmed: 22292956
Cell Signal. 2006 May;18(5):592-600
pubmed: 16183253
J Mol Biol. 1983 Aug 25;168(4):867-85
pubmed: 6887253
J Chem Phys. 2007 Mar 28;126(12):124106
pubmed: 17411107
PLoS One. 2015 Mar 27;10(3):e0119264
pubmed: 25816325
J Membr Biol. 2017 Aug;250(4):335-336
pubmed: 28821926
Curr Opin Cell Biol. 2007 Oct;19(5):521-8
pubmed: 17945477
Proc Natl Acad Sci U S A. 2016 Dec 6;113(49):E7986-E7995
pubmed: 27872296
Mol Membr Biol. 2005 May-Jun;22(3):151-62
pubmed: 16096259
Mol Membr Biol. 2002 Apr-Jun;19(2):121-36
pubmed: 12126230
Proc Natl Acad Sci U S A. 2001 Aug 28;98(18):10037-41
pubmed: 11517324
Biochim Biophys Acta. 2004 Mar 23;1662(1-2):61-80
pubmed: 15033579
J Membr Biol. 2018 Jun;251(3):453-460
pubmed: 29330605
Phys Biol. 2004 Jun;1(1-2):42-52
pubmed: 16204821
Nature. 2009 Apr 2;458(7238):597-602
pubmed: 19340074
Compr Physiol. 2012 Jul;2(3):1981-2035
pubmed: 23723031
Comput Biol Chem. 2018 Dec;77:331-342
pubmed: 30466042
J Chem Theory Comput. 2012 Sep 11;8(9):3257-3273
pubmed: 23341755
Cell Mol Life Sci. 2015 Aug;72(15):2775-8
pubmed: 26084871
J Mol Model. 2019 Jul 20;25(8):232
pubmed: 31327057
Trends Neurosci. 2003 Nov;26(11):610-7
pubmed: 14585601
J Membr Biol. 2018 Jun;251(3):369-378
pubmed: 29260282
Biochim Biophys Acta. 2003 May 2;1612(1):1-40
pubmed: 12729927