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Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations
Lv SQ(吕守芹); Zhang Y(章燕); Long M(龙勉); Lu, SQ (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100080, Peoples R China.
Source PublicationPLOS ONE
2010
Volume5Issue:12Pages:-
ISSN1932-6203
AbstractAllostery of P-selectin lectin (Lec) domain followed by an epithelial growth factor (EGF)-like domain is essential for its biological functionality, but the underlying pathways have not been well understood. Here the molecular dynamics simulations were performed on the crystallized structures to visualize the dynamic conformational change for state 1 (S1) or state 2 (S2) Lec domain with respective bent (B) or extended (E) EGF orientation. Simulations illustrated that both S1 and S2 conformations were unable to switch from one to another directly. Instead, a novel S1' conformation was observed from S1 when crystallized B-S1 or reconstructed "E-S1" structure was employed, which was superposed well with that of equilibrated S1 Lec domain alone. It was also indicated that the corresponding allosteric pathway from S1 to S1' conformation started with the separation between residues Q30 and K67 and terminated with the release of residue N87 from residue C109. These results provided an insight into understanding the structural transition and the structure-function relationship of P-selectin allostery.
DOI10.1371/journal.pone.0015417
Indexed BySCI
Language英语
WOS IDWOS:000285084100036
WOS KeywordFORMS CATCH BONDS ; MOLECULAR-DYNAMICS ; CELL-ADHESION ; LIGAND RECOGNITION ; LEUKOCYTE ADHESION ; BINDING ; SHEAR ; FORCE ; DISSOCIATION ; INTEGRIN
WOS Research AreaScience & Technology - Other Topics
WOS SubjectMultidisciplinary Sciences
Funding OrganizationNational Natural Science Foundation of China [10702075, 30670172, 30730032, 10332060] ; National Key Basic Research Foundation of China [2006CB910303] ; CAS [KSCX2-YW-N-011, KJCX2-YW-L08] ; National High Technology Research and Development Program of China [2007AA02Z306]
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Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/58593
Collection国家微重力实验室
Corresponding AuthorLu, SQ (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100080, Peoples R China.
Recommended Citation
GB/T 7714
Lv SQ,Zhang Y,Long M,et al. Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations[J]. PLOS ONE,2010,5(12):-.
APA 吕守芹,章燕,龙勉,&Lu, SQ .(2010).Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations.PLOS ONE,5(12),-.
MLA 吕守芹,et al."Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations".PLOS ONE 5.12(2010):-.
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