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Conformational Stability Analyses of Alpha Subunit I Domain of LFA-1 and Mac-1
Mao DB(毛德斌); Lv SQ(吕守芹); Li N(李宁); Zhang Y(章燕); Long M(龙勉); Mao, DB (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100080, Peoples R China
Source PublicationPLOS One
2011
Volume6Issue:8Pages:e24188
ISSN1932-6203
Abstractbeta(2) integrin of lymphocyte function-associated antigen-1 (LFA-1) or macrophage-1 antigen (Mac-1) binds to their common ligand of intercellular adhesion molecule-1 (ICAM-1) and mediates leukocyte-endothelial cell (EC) adhesions in inflammation cascade. Although the two integrins are known to have distinct functions, the corresponding micro-structural bases remain unclear. Here (steered-)molecular dynamics simulations were employed to elucidate the conformational stability of a subunit I domains of LFA-1 and Mac-1 in different affinity states and relevant I domain-ICAM-1 interaction features. Compared with low affinity (LA) Mac-1, the LA LFA-1 I domain was unstable in the presence or absence of ICAM-1 ligand, stemming from diverse orientations of its alpha(7)-helix with different motifs of zipper-like hydrophobic junction between alpha(1)- and alpha(7)-helices. Meanwhile, spontaneous transition of LFA-1 I domain from LA state to intermediate affinity (IA) state was first visualized. All the LA, IA, and high affinity (HA) states of LFA-1 I domain and HA Mac-1 I domain were able to bind to ICAM-1 ligand effectively, while LA Mac-1 I domain was unfavorable for binding ligand presumably due to the specific orientation of S144 side-chain that capped the MIDAS ion. These results furthered our understanding in correlating the structural bases with their functions of LFA-1 and Mac-1 integrins from the viewpoint of I domain conformational stability and of the characteristics of I domain-ICAM-1 interactions.
KeywordA-domain Molecular-dynamics Structural Basis Integrin Activation Crystal-structure Cell-adhesion T-cell Neutrophils Affinity Migration
Subject AreaLife Sciences & Biomedicine - Other Topics
DOI10.1371/journal.pone.0024188
URL查看原文
Indexed BySCI
Language英语
WOS IDWOS:000294680800064
WOS KeywordA-DOMAIN ; MOLECULAR-DYNAMICS ; STRUCTURAL BASIS ; INTEGRIN ACTIVATION ; CRYSTAL-STRUCTURE ; CELL-ADHESION ; T-CELL ; NEUTROPHILS ; AFFINITY ; MIGRATION
WOS Research AreaScience & Technology - Other Topics
WOS SubjectMultidisciplinary Sciences
Funding OrganizationThis work was supported by National Natural Science Foundation of China grants 30730032 and 11072251 (www.nsfc.gov.cn), National Key Basic Research Foundation of China grant 2011CB710904 (www.most.gov.cn), and CAS Knowledge Innovation Program grant KJCX2-YW-L08 and Scientific Research Equipment Project of grant Y2010030 (http://english.cas.cn). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
DepartmentNML分子-细胞生物力学与空间生命科学
Classification二类/Q1
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/45079
Collection国家微重力实验室
Corresponding AuthorMao, DB (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Mao DB,Lv SQ,Li N,et al. Conformational Stability Analyses of Alpha Subunit I Domain of LFA-1 and Mac-1[J]. PLOS One,2011,6(8):e24188.
APA 毛德斌,吕守芹,李宁,章燕,龙勉,&Mao, DB .(2011).Conformational Stability Analyses of Alpha Subunit I Domain of LFA-1 and Mac-1.PLOS One,6(8),e24188.
MLA 毛德斌,et al."Conformational Stability Analyses of Alpha Subunit I Domain of LFA-1 and Mac-1".PLOS One 6.8(2011):e24188.
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