Exploration of Multi-State Conformational Dynamics and Underlying Global Functional Landscape of Maltose Binding Protein
文献类型：期刊论文
| 作者 | Wang Y ; Tang C ; Wang EK ; Wang J |
| 刊名 | plos computational biology
 |
| 出版日期 | 2012 |
| 卷号 | 8期号:4页码:文献号: e1002471 |
| 关键词 | INDUCED STRUCTURAL-CHANGES UNITED-RESIDUE MODEL INDUCED-FIT ADENYLATE KINASE LIGAND-BINDING MOLECULAR-DYNAMICS ENERGY LANDSCAPES BETA-CYCLODEXTRIN ACTIVE-TRANSPORT SINGLE-MOLECULE |
| ISSN号 | 1553-7358 |
| 通讯作者 | wang y |
| 中文摘要 | an increasing number of biological machines have been revealed to have more than two macroscopic states. quantifying the underlying multiple-basin functional landscape is essential for understanding their functions. however, the present models seem to be insufficient to describe such multiple-state systems. to meet this challenge, we have developed a coarse grained triple-basin structure-based model with implicit ligand. based on our model, the constructed functional landscape is sufficiently sampled by the brute-force molecular dynamics simulation. we explored maltose-binding protein (mbp) which undergoes large-scale domain motion between open, apo-closed (partially closed) and holo-closed (fully closed) states responding to ligand binding. we revealed an underlying mechanism whereby major induced fit and minor population shift pathways co-exist by quantitative flux analysis. we found that the hinge regions play an important role in the functional dynamics as well as that increases in its flexibility promote population shifts. this finding provides a theoretical explanation of the mechanistic discrepancies in pbp protein family. we also found a functional "backtracking" behavior that favors conformational change. we further explored the underlying folding landscape in response to ligand binding. consistent with earlier experimental findings, the presence of ligand increases the cooperativity and stability of mbp. this work provides the first study to explore the folding dynamics and functional dynamics under the same theoretical framework using our triple-basin functional model. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000303440400023 |
| 公开日期 | 2013-10-09 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48838]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wang Y,Tang C,Wang EK,et al. Exploration of Multi-State Conformational Dynamics and Underlying Global Functional Landscape of Maltose Binding Protein[J]. plos computational biology,2012,8(4):文献号: e1002471. |
| APA | Wang Y,Tang C,Wang EK,&Wang J.(2012).Exploration of Multi-State Conformational Dynamics and Underlying Global Functional Landscape of Maltose Binding Protein.plos computational biology,8(4),文献号: e1002471. |
| MLA | Wang Y,et al."Exploration of Multi-State Conformational Dynamics and Underlying Global Functional Landscape of Maltose Binding Protein".plos computational biology 8.4(2012):文献号: e1002471. |
入库方式： OAI收割
来源：长春应用化学研究所
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